Technical Support Information
Last update: 26 September 2006
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IOp(5/5)
Direct SCF control (L502, L508).
0 Default (same as 1).
1 Read the integrals off disk.
2 Compute 2e integrals.
3 Compute 2e integrals and store in-core.
4 Compute 2e integrals and forbid in-core.
NNNNNx Use option NNNNN in control of 2e integral calculation.
0000000 Default -- incremental Fock matrix formation only for direct SCF.
1000000 Form full Fock matrix every time.
2000000 Form delta-F each iteration -- only in L502.
L510: Direct MCSCF control (L510).(How to Obtain the Integrals)
0 Incore or Direct(FoFDir) according to available Memory.
1 Read the integrals off disk OR Incore (Acording to Memory)
2 Compute 2e integrals(Using FoFDir).
3 Compute 2e integrals (Use TrnDir + FoFDir = 4 Can. Calcs).
4 Force FoFDir, forbidding incore
5 Force conventional
6 Something obsolete
NNNNNx use option NNNNN in control of 2e integral calculation. NNNNN=ICntrl with values as below.:
ICntrl = Algorithm control:
0 Default for MCSCF is (1522).
1 Force Rys only.
2 Force HGP only. The default for first derivatives.
3 HGP sp, Rys df (for debugging).
4 HGP spd, Rys f.
5 HGP d, Rys f (no sp done here at all).
6 HGP df (no sp done here at all).
7 BraKet only. The default for integrals or second derivatives.
8 BraKet up to L=8, rest not done here.
10 No cutoffs.
20 Cutoffs for 10**-10 accuracy.
30 Cutoffs for high accuracy.
40 Sleazy (10**-6) Cutoffs.
100 Do not compute operator matrices.
200 Compute SCF Fock matrices.
300 Compute CIS operators
400 Compute WTilda terms.
500 GVB: DA==>FJ,FK.
600 Compute regular integrals and load into R03, in canonical form if IOpcl=0 and square form if IOpcl=1. NMatS is used as the dimension of R0 if IOpcl=1.
700 Compute raffenetti integrals:
IOpCl=0 Load R1.
IOpCl=1 Load R1 and R2.
IOpCl=2 Load R1 and R03.
IOpCl=3 Load R1, R2, and R03.
IOpCl=4 Load R2 and R03.
1000 Do not compute forces.
2000 Compute forces.
3000 Make derivative Fock matrices
4000 Make
derivative Fock matrices and form contributions to polarizability
derivatives (ie 6 sets of forces will be returned in FXYZ, and 3 extra
sets
of densities must be supplied in PA,B).
5000 Compute forces using including CIS 2PDM terms.
10000 Compute second derivatives.
0000000 Default -- incremental Fock matrix formation only for direct SCF.
1000000 Form full Fock matrix every time.
2000000 Form delta-F each iteration -- only in L502.
IOp(5/6)
Convergence (RMS density except in L506 (SQCDF), L508(rms rotation gradient), and L510 (Energy)).
0 10**-8, except 10**-7 for PBC.
N 10**-N.
L510: CONVERGENCE CRITERIUM (ACC) FOR THE ENERGY IN THE MCSCF
0 Acc = 10**(-8)
N Acc = 10**(-N)
IOp(5/7)
Maximum number of iterations.
0 128, except 512 in L503 and L508.
L510: MAXIMUM NUMBER OF ITERATIONS TO BE DONE (MaxIt)
0 MaxIt=64 (Default Value)
N MaxIt=N
-1 It does only a CI calculation. Options other than the standard SCF ones:
IOp(5/8)
SELECTION OF THE PROCEDURE OF DIRECT MINIMIZATION (L503).
0 STEEPEST DESCENT WITH SEARCH PARAMETERS DEFAULT
1 STEEPEST DESCENT WITH SEARCH PARAMETERS READ (SEE BELOW)
2 CLASSICAL SCF (ROOTHAAN'S METHOD OF REPEATED DIAGONALIZATION
4 CONJUGATE GRADIENTS WITH SEARCH PARAMETERS DEFAULT
5 CONJUGATE GRADIENTS WITH SEARCH PARAMETERS READ:
MAX. NUMBER OF SEARCH POINTS (I1)
MIN. NUMBER OF SEARCH POINTS (I1)
INITIAL STEPSIZE, TAU (G18.5)
SCALING FACTOR FOR SUBSEQ. TAU (G20.5)
Q (G20.5)
Search method (L508).
0 Default (123).
1 Steepest descent.
2 Scaled steepest descent.
3 Quadratic convergence (after rotation gradient is sufficiently small).
00 Default linear search (full search).
10 Do a full linear search to locate a minimum.
20 Do a linear search only if the energy goes up after the initial step.
000 Default handling of wrong curvature (switch direction).
100 Reverse direction if curvature in NR step direction is wrong.
200 Take pure NR steps, even if curvature is wrong.
Flags for L510:
1 IRdF2, read damping coefficients.
10 IFrzCI, freeze CI coefficients after 1st iteration.
100 Read unformatted symbolic matrix elements from NDATA instead of rwf.
1000 Read in damping factors from cards.
10000 Use Levy damping.
100000 Read Fock matrix restriction matrix.
IOp(5/9)
SWITCH TO CLASSICAL SCF AFTER DENSITY MATRIX HAS ACHIEVED A CERTAIN CONVERGENCY
(L503 only).
0 NO
1 YES, CRITERION DEFAULT 10(**-3)
2 YES, CRITERION READ IN (FORMAT G16.10)
Number of pair iterations (L504, L506).
-1 None; coefficients are frozen at initial values (L504: causes coefficients to be read in in order 11 12 22).
0 5.
L510:
IOp(5/10)
IVShft Level shifting:
-N Dynamic level shifting to achieve a gap of -0.001*N
-2 Dynamic level shift to a default goal (same as -200)
-1 No level shifting.
0 Default: -200
for diagonalization calculations, -1 for sparse diagonalization replacements,
and if energy
DIIS is turned on.
N Shift by 0.001*N
IOp(5/11)
3 and 4 Point Density extrapolation control (L501,L502, L503 has only 4 point, L505).
0 BOTH 3-POINT & 4-POINT EXTRAPOLATION PERFORMED WHEN APPLICABLE.
1 THREE-POINT EXTRAPOLATION
IS INHIBITED, BUT THE PROGRAM WILL
STILL PERFORM FOUR-POINT
EXTRAPOLATION WHEN POSSIBLE. (IE. DISABLED).
IOp(5/12)
Whether to allocate only two N**2 arrays for RHF:
0 Default (No).
1 Yes.
2 No.
Number of GVB pairs (L506). If non zero, the number of orbitals in each pair
is read in format (30I2). Each pair
consists of the highest available occupied from the guess (after high
spin orbs are accounted for) and the lowest
available virtuals. If <0, pair coefficients are read; otherwise standard
initial values are used.
IOp(5/13)
Action on convergence failure (L502):
0 Default (2).
1 Continue the run even on non-convergence. The ILSW flag for convergence failure is set.
2 Terminate on non-convergence.
L510: MCSCF flags:
2 Generate MOs using UHF natural orbitals.
10 IRdNLp.(Calculates
directly Nact*(Nact+1)/2 Fock matrices by contracting the AO integrals
with
the Density matrices.-For testing purposes,turned on automatically in
FoFDir-
100 INFC Number of Frozen Core Orbitals
XX000 IRdNT. Number of rows in an initial transformation of MO. (More input from cards See below)
IOp(5/14)
Special functions in L502:
0 None.
1 Turn the current RHF run into a uhf run at the end of this link.
10 Terminate after computing the 2e terms at the first iteration.
20 Just recompute band structure from stored real-space Fock matrix.
100 ADMP, later cycles: transform the density from L121 before calculating the energy and Fock matrices.
200 ADMP, first cycle: use initial AO densities.
1000 Use Generalized energy-weighted density routines regardless.
2000 Do not use GEW routines even for CP.
10000 Fit the converged density even if fitting is not in
use during the SCF. Also redoes the fit
at
the end even if using fits during SCF.
CONTROL OF ANNIHILATION OF SPIN CONTAMINANTS (L502).
0 CALCULATION IS PERFORMED (PROVIDED
OF COURSE THAT ENOUGH SPACE
EXISTS IN THE RW-FILES).
1 CALCULATION IS BYPASSED.
2 CALCULATION IS PERFORMED,
CONTINGENT ON SPACE, AND THE SYSTEM
RW-FILES FOR THE
APPROPRIATE DENSITY MATRICES ARE UPDATED (USEFUL
IF ONE WANTS A
POPULATION ANALYSIS). REORDERING OF THE ORBITALS
(MAINTAINING CONTINUITY
OF THE WAVEFUNCTION ALONG THE SEARCH PATH, L503).
0 ON BESSEL CRITERION
1 ON STRONGER INDIVIDUAL-OVERLAP CRITERION
2 OFF
L510: Flags for MCSCF:
1 Skip valence-valence Fock matrix elements.
10 Skip core-valence Fock matrix elements.
100 Skip valence-virtual Fock matrix elements.
1000 Skip core-valence Fock matrix elements.
10000 Use full diagonalization method rather than Lanczos. (Obsolete; use IOp(17)).
100000 State average density matrices.
IOp(5/15)
Apply Abelian symmetry constraints on orbitals.
0 Default (1 for L502, 2 for L501 and L506).
1 No.
2 Yes, keep occupation of each irrep the same as the initial guess.
3 Yes, keep overall wavefunction
the same as the initial guess, but doing the minimal amount
of orbital
switching to accomplish this.
00 Default (use Abelian symmetry in diagonalization).
10 Use Abelian symmetry in diagonalization.
20 Do not use Abelian symmetry in diagonalization.
CONTROLS THE AUTOADJUSTMENT OF TAU (L503).
0 DONE
1 TAU IS KEPT FIXED
IOp(5/16)
Diagonalization method (L502):
0 Default (1 for full matrices, 4 for sparse).
-N Pseudo-diagonalization with real diagonalization every Nth cycle.
1 DiagD.
2 KyDiag.
3 Pseudo-diagonalization whenever possible.
4 CGDMS.
5 PDM.
6 CEM.
7 Sign Matrix Method.
8 SNRDMS.
1xx Force formation of the Fock matrix using full storage.
2xx Force formation of the Fock matrix using sparse storage.
INHIBIT PERFORMANCE OF MINIMIZATION OF ALTERNATE WAVEFUNCTION PROVIDED
BY
SECOND ORDER PROCEDURES (L503).
0 NO
1 YES
Selection of OCBSE vectors (L506).
0 By eigenvalue.
1 By energy least change.
2 By orbital least change.
Lanczos starting vector in L510:
-1 Read in eigenvector.(ILzVec=-1) See below
0 C(1) = 1.0
N C(N) = 1.0
IOp(5/17)
CONDITION OFF-DIAGONAL TERMS OF THE Fock MATRIX (L503).
SET TO ZERO IF Abs(F(I,J)).LE.FUZZY; DELETE COUPLING TERMS BETWEEN ALMOST DEGENERATE (DELTA E .LE. DEGEN) M.O. VECTORS
0 FUZZY=1.D-10, DEGEN=2.D-5
1 FUZZY AND DEGEN READ IN (2D20.14)
Selection of virtual orbitals (L506).
0 Virtuals obtained by diagonalization of hamiltonians.
1 Virtuals obtained by Schmidt orthogonalization to occupieds.
Use of symmetry (in L502 and L508) and linear equation convergence (in L508):
0 Default (1032 for 502, 1012 for 508).
1 Choose LinEq convergence based on orbital gradient.
2 Always use tight convergence.
3 Tighten convergence by an extra factor of 10.
10 If 2E symmetry is on, symmetrize Fock matrices and require proper density matrix symmetry.
20 If 2E symmetry is on, replicate integrals so that density matrices and wavefunctions need not be symmetric.
30 If 2E symmetry is on, choose
between replicating integrals and symmetrizing the Fock matrix based
on whether
the current density matrix is symmetric.
40 Same as 30 in 502 but 20 in 508.
100 Force the density matrix to have full symmetry at the first iteration.
200 Force the density matrix to have full symmetry at every iteration.
0000 Default (1000)
1000 If the density matrices pass the symmetry test, symmetrize them to ensure that they are exactly symmetric.
2000 Do not symmetrize the density matrices.
L510: MCSCF flags.
0 Orthogonalize C,O,V by separate Lowdin, then Schmidt.
1 Lowdin orthogonalize C+O and V, then Schmidt.
2 Just schmidt.
5 Don't orthogonalize.
10 Don't use natural orbitals each iteration. Bad for 1st order method.
100 Use full 2nd order convergence.
200 2nd order iteration at end, in preparation for CPMCSCF.
300 2nd order iteration using RFO type step + level shift.
400 Prepare
for CPMCSCF(FREQ): Direct method with no storage of Hessian. Warning!!
should be
used
only for large jobs where Hessian does not fit in memory.
500 2nd order iteration using RFO type step + level shift and prepare for non-direct CPMCSCF
10000 Attempt to control root flipping in CI.
100000 Read CI vector and use it every iteration.(IRdCIV)
1000000 Use full diagonalization method rather than Lanczos.
10000000 Use State Average density matrices.(the weights 8F10.8)
20000000 Do SA and prepare for SA-CPMCSCF.
30000000 Do SA and prepare for Gradient of Energy difference.
40000000 Do SA and prepare for SA Second Derivative Computation
(terms involving 2nd order
orbital rotation derivatives not included)
IOp(5/18)
L502: Mixing when doing damping:
-3 MO damping at all iterations.
-2 Turn off damping.
-1 Dynamic selection of density damping based on band gap and DIIS error.
0 Default (-1 unless reoptimizing during Stable=Opt).
N N/100 new density, (100-N)/100 old density.
L503: CUTOFF CRITERIA IN SYMMETRY DETERMINATION OF M.O.S. SYMMETRY IS DETERMINED IF LARGEST OFF-DIAGONAL M.O. FOCK-MATRIX ELEMENT Abs(F(I,J)).GE.STHRS
ELEMENTS Abs(F(I,J)).LE.SPAN ARE CONSIDERED TO BE ZERO
0 STHRS=1.D-4, SPAN=5.D-7
1 STHRS AND SPAN READ IN (2D20.14)
Damping (L506)
Maximum rotation gradient for Newton-Raphson in L508 (above this value, scaled steepest descent is used):
0 Default (1.d-2).
N 10**-N.
IOp(5/19)
Over-ride integral storage control (L501, L502, L506, L508):
-1 Choose the best given amount of memory available.
0 2 if possible, otherwise 1.
1 Forbid in-core: force re-reading
of integrals even if they fit in 2 buffers if conventional, do not
convert to in-core
if direct and enough memory for in-core is available.
2 Force allocation for 1 or 2 buffer case conventional case (VV.ne.IBuf2E).
3 Force Lower-triangular in-memory storage.
4 Force Square in-memory storage.
1x Save generated integrals on disk (file 610).
2x Force computation of raff 1 and 2 integrals even for RHF.
3x Do not save integrals (same as 0x).
PRINT F(1),T. (READ ONE CARD WITH START,END 2I2) (L503).
0 NO
1 YES
IOp(5/20)
Final non-DIIS iteration (L501, L502, L504).
0 Default (no).
1 Yes, do a final unextrapolated diagonalization after convergence is reached.
2 No, just quit when extrapolated convergence is reached.
Orbital rotation control (L506).
N Rotations are turned on when SQCDF is below 10**(-N).
IOp(5/21)
DIIS error for density damping, maximum virtual mixing for MO damping:
For density damping:
0 Default (Damp if error > 0.001)
N Damp if error > 10**-N
For MO damping:
0 Default, no more than 1/3 virtual component for any occupied at each iteration.
N Maximum N/1000 virtual component.
ACTION IF OTEST DETECTS PROBLEMS (L503).
0 ABORT RUN VIA LNK1E.
1 CONTINUE RUN.
Extrapolation control in L506.
MCSCF flags:
2 Generate MOs using UHF natural orbitals.
10 IRdNLp.
IOp(5/22)
Use of DIIS extrapolation (L501, L502, L504).
0 Default (1042) for calculations using diagonalization (2) for calculations using sparse diagonalization replacements.
1 No.
2 Yes.
3 Yes, with Fermi broadening as well, deciding on the fly between the two forms.
4 Yes, with "pFON" version of Fermi broadening.
5 Yes, with "FON" version of Fermi broadening.
10 Regular DIIS
20 Energy-based mixing
30 Energy DIIS when DIIS error has increased significantly or is above threshold
40 Energy DIIS when DIIS error has increased significantly, otherwise, mixture of energy and commutator.
1xx Use energy DIIS when commutator gives huge coefficients.
Nxxx Switch from energy to commutator when error is 10^(-N) in method 3; used (DIIS error/10^-N) for weight of energy DIIS in method 4.
Mxxxx Use print level M in DIIS.
Orbital mixing control in L506.
IOp(5/23)
Flag for later points of an optimization, so that pair and hamiltonian information can be reused (L506, L509).
0 Read from input stream.
1 Read from rwf.
2 Read from chk.
IOp(5/24)
Orbital freezing (L506).
0 Optimize all orbitals.
1 Freeze all closed, high spin and first natural orbitals. Optimize only 2nd and higher naturals.
IOp(5/25)
Rotation application (L506).
0 Default (exponentiate rotation angles).
1 Apply rotations sequentially.
IOp(5/26)
Type of calculation (L504).
3 3rd root of CAS(2,2)
2 Excited singlet as 2nd root of CAS(2,2).
1 GVB as CAS(2,2)
0 GVB(1/2)
-1 Orthogonal open-shell singlet.
-2 ROHF Triplet (a debugging option).
Number of hamiltonians to read in (L506). If zero, the unpaired orbitals are assumed to be high spin. If -1, an open-shell singlet is assumed.
Closed/Open control for L511:
0 Default, closed for Multip=1.
1 Force closed shell, error if Multip>1.
2 Force UHF.
IOp(5/27)
Whether to do closed-shell calculation in L502.
0 Default (Yes, if mulitplicity 1).
1 No
2 Yes (used for RHF direct SCF).
IOp(5/28)
L510: Root of CI to use in MCSCF (IState)
0 Defaults to Istate=1
-1 Read IState from cards (see below)
N IState = N
IOp(5/29)
Use of rafinetti integrals during direct SCF.
-1 All integrals done as Raffenetti.
0 Default: let FoFDir decide. It will never use Raffenetti for SCF.
1 All integrals are done as regular integrals.
N Integrals with degree of contraction greater than or equal to N are done are regular integrals.
IOp(5/30)
Whether to symmetrize final orbitals using abelian symmetry operations (L502, L505, not needed in L506).
0 Default (Yes).
1 Yes.
2 No.
IOp(5/31)
How many vectors to form at a time during microiterations in L508 (NYI) and L509:
0 Default (3 in L509).
N N.
IOp(5/32)
Sleazy SCF (L502, L510):
0 Default (No).
1 Yes, use loose integral cutoffs, convergence on either energy or density and always do incremental Foc formation.
2 No.
3 Thresholds similar to DGauss for convergence and integrals.
4 Yes, doing an inexpensive pass 0 and then full accuracy in pass 1.
5 Decide between 1 and 4 based on details of the calculation.
6 Do iterations with sleazy
XC grid, then one iteration with next grid up. The default is CoarseGrid
for iterations
and SG1 for final energy.
00 No longer used.
N00 No longer used.
I000 Use approximation I, 0=normal 1=Linear approximation to Xc.
00000 Use general DBF logic only if the DBF rwf is present.
10000 Force use of 1c instead of general DBF logic.
20000 Force use of general DBF logic.
IOp(5/33)
PRINT IOp(33) PRINT OPTION.
0 ONLY SUMMARY RESULTS ARE PRINTED
(WITH POSSIBLE CONTROL FROM THE
'NO- PRINT' OPTION).
1 THE EIGENVALUES AND THE M. O. COEFFICIENTS ARE PRINTED AT THE END OF THE SCF.
2 SAME AS IOp(33)=1, BUT ADDITIONALLY THE DENSITY MATRIX IS PRINTED.
3 SAME AS IOp(33)=2, BUT AT THE END OF EACH ITERATION.
4 SAME AS IOp(33)=3, BUT ALL
MATRIX TRANSACTIONS ARE PRINTED
(BEWARE!!! MUCH
OUTPUT EVEN ON SMALL MOLECULES.)
IOp(5/34)
DUMP OPTION. REGULAR SYSTEM DEFAULTS APPLY HERE.
IOp(5/35)
Whether basis is orthonormal (L501, L502).
0 Default (No).
1 Yes.
2 No.
IOp(5/36)
Whether to checkpoint after every SCF cycle.
0 Default (checkpoint only if direct).
1 Checkpoint.
2 Don't checkpoint.
IOp(5/37)
Frequency at which to do full Fock formation instead of incremental (L502).
-1 Do not do incremental Fock formation.
0 Default (every 20 for direct).
N Every Nth cycle.
IOp(5/38)
Whether to vary integral cutoffs during direct SCF:
0 Default (same as 1).
1 No.
2 Yes, do integrals 3 digits more accurately than current convergence.
3 Yes, do integrals at same accuracy as convergence until final iteration, then 2 digits more accurately.
4 Converge to 10**-5 with integrals good to 10**-6 first, then full convergence.
5 VarAcc allowed, decide based on details of problems.
6 VarAcc forbidded because of guess=read; allows different default actions for PBC.
IOp(5/39)
New On-Fly symbolic matrix element generator. REQUIRE 'NOFULLDIAG' Remember: the first digit indicating
the type of function to be used, must be set.
1 Hartree-Waller functions for singlets
2 Hartree-Waller functions for triplets
3 Slater Determinants
xx0 Use cutoff = 10**(-xx) on integral value to exclude contributions. Default is DON'T EXCLUDE any integral
yy000 Use cutoff = 10**(-yy) on the product Integr*DenMat. Default is DON'T EXCLUDE any integral
100000 Use sum of the first IState roots of a Reduced Hamiltonian as guess for Lanczos
200000 Use IState-th root of a Reduced Hamiltonian as guess for Lanczos
300000 Save first IState roots on disk for Davidson (this option will automatically call Davidson instead of Lanczos)
1000000 Print <S**2>
2000000 Print <S**2> and its orbital components
IOp(5/40)
Use of reaction field; only used now for Onsager and control of details of SCIPCM
-N Multipoles of order N, increment field in Gen(2-4)
0 No.
N Multipoles of order N, store field in Gen(2-4)
00000 Default (same as 10000).
10000 Update surface every iteration.
20000 Update surface every iteration in pass 1 only.
30000 Update surface on pass 2 iterations only.
40000 Same as 3, but re-use 1e matrix instead of surface terms.
50000 Update surface and restart DIIS when within 10**-2 of convergence.
IOp(5/41)
Whether to converge on maximum density change as well or instead of RMS:
0 22.
N Maximum allowed change is 10**N larger than RMS.
-1 Maximum allowed changed is same as RMS (i.e., convergence only on maximum).
-2 Converge only on RMS density change.
N0 Converge on energy to 10**(N)*RMS-density-accuracy Also control of iterative diagonalization in L510.
L510: Davidson options. Option xx is used also by Lanczos if IOp(39)=10000n or 20000n
xx Maximum dimension of reduced Hamiltonian used as guess Default=Min(NSec,50)
yy00 Maximum dimension of iterative subspace. Default=60
zz0000 Number of vectors provided in input
BEWARE !!! Davidson will execute zz
updating per iteration. Default=IVEC
k000000 Reduction factor between number of guess vectors provided
and number of vectors wanted
at the end (1<=k<=9). WARNING !!! ratio (zz+k-1)/k must be equal to n,
number specified
in
nroot=n. Default=1 (no reduction)
ll0000000 Davidson iteration at which to scale back
the number of vectors WARNING !!! For overflow
reasons, value must be 0<=ll<=20 Default=0
IOp(5/42)
Number of orbitals to localize in L510
1 Localize all active orbitals
n Localize first n (strongly occupied!) orbitals
IOp(5/43)
L509: Whether 5th order terms are treated explicitly
0 Default: set to 1
1 All 5th order terms are treated implicitly
2 (Debug option) 5th order GG and WG terms are explicitly computed in L715
L510: DFT corrections to MCSCF on last iteration
0 No
1 Yes. Uses MC-SCF density to
compute B88 + LYP energy (These are hard-wired since they
were the only choices
that gave sensible results)
2 Replaces diagonal elements of MC-SCF CI with B88 + LYP energy
IOp(5/45)
Numerical Derivative Coupling calculation(for testing)
0 No
1 Yes (Needs NonStd root and
two cards in input stream):
i3 the other
vector which coupled with iVec; If negative reads the vector from rwf;
If positive
reads vector from input 4f20.8 f10.7: the displacement in geometry in
internals in Angs.
10 Include the CSF contribution to the orbs for the DerCpl.
IOp(5/47)
In L510, 1 to set up for CAS-MP2 or 2 to do spin-orbit calculation.
1 Prepare data for Mp2 (l906 obsolete)
2 Compute transition spin density and SO coupling
IOp(5/48)
Options to be passed to CalDFT:
N Control flag for CalDFT is N.
L510: Option for using reorthogonalization procedure in Lanczos
0 No
1 Yes
IOp(5/49)
Use of sparse storage and Conjugate Gradient optimization instead of N**2 memory and diagonalization.
0 Default (11, or 22 if sparse is set in ILSW).
1 Diagonalization
2 Conjugate gradient.
10 Square storage (only in Fock formation if CG).
20 Linear storage (only in Fock formation if diagonalization).
L510: Option for using lanczos in CPMCSCF calculations
0 No
1 Yes
2 Use lanczos except for the last iteration
IOp(5/50)
L510: Option for setting the maximum number of lanczos iterations in Direct CPMCSCF
IOp(5/51)
L510: Canonicalize MC-SCF orbitals by diagonalization of Core and Virt Fock operators.
0 Yes canonicalize. Speeds up convergence in CP-MCSCF
1 Do not Canonicalize (turn this on to maintain compatability with previous versions of code.)
IOp(5/52)
Amount of memory to allocate to stashing integrals.
-1 None
0 Default, also none.
N N words.
L510: configuration cutoff for mp2
0 .1
i Float(1/i)
IOp(5/53)
PCM input and solvent type.
N>0 Solvent type N, default parameters
N<0 Dielectric constant |N|/1000
IOp(5/55)
How many HOMOs and LUMOs to solve for after CG:
0 None.
N N of each.
L510: see below
IOp(5/56)
A0 for Onsager SCRF.
N N/1000 Bohr.
L510: See below
IOp(5/57)
First iteration at which to level shift and do FON.
0 Default - 1 unless doing stable=opt, then start after instability searches.
L510: See below
IOp(5/55-58)
L510: Switching on a State Averaged calculation graduately. Usefull for optimizations or trajectory calculations where only a part of the surface is (nearly) degenerate. The state averaging will be switched off (graduately) when the degenerate region is left.
IOp(55) Number of steps over which the SA coefficients are brought from (0.0-1.0) to (0.5-0.5). (Or reversed, when the SA calculation graduately is switch off.) When IOp(55).lt.0, the calculation is started with coefficients (0.5-0.5), which is usefull when a trajectory is started at a degenerate region. In that case, the number of steps for switching on/off is -IOp(55).
IOp(56) Threshhold for switching on. Energy difference smaller than IOp(56)*0.001 . Default is 0.050
IOp(57) Threshhold for switching off. Energy difference larger than IOp(57)*0.001 . Default is 0.075
IOp(58) When
set, in link 1003 a normal frequency calculation is performed when the
optimization is in a region of (0.0-1.0), instead of a State Averaged
second derivatives calculation.
1:
Normal computation when (0.0-1.0) (default)
2: Allways
SA second derivatives
THESE OPTIONS MUST BE SET IDENTICAL FOR OVERLAY 10! (only IOp(10/55) needs to be set in overlay 10)
IOp(5/59)
IOp(59) 0 (Default)
No action
1 Turn on new more flexible
SA options: The old method switches SA on when
you reach certain energy gap, regardless of weather that continues to
decrease
after the switch point, this can cause jobs sensitive to SA to fail to converge. The
new method checks the gap each cycle and will decide to increase or decrease
the
SA
based on that result, for a hypothetical example with nroot=2:
cycle old
SA new SA
Egap
4 0.2/0.8 0.2/0.8 <
5
0.3/0.7 0.3/0.7 <
6 0.4/0.6 0.2/0.8 >
7 0.5/0.5 0.1/0.9 >limit
8 crash 0.0/0.1 >limit
Note: trajectory option set in overlay 10: IOp(10/99)=n -- Threshold for
a determining an adiabatic hop threshold=n*0.0001 (checks Offdiagonal
element); only used with IOp(97)=11
IOp(5/60 - 62)
Override standard values of IRadAn, IRanWt, and IRanGd.
IOp(5/63)
Whether to do FMM.
0 Use global default.
1 Turn off FMM here regardless.
IOp(5/64)
Over-ride default value of FMFlags
0 No.
N Yes, use N.
IOp(5/65)
Over-ride NFx parameter.
0 No.
N Yes, use N.
IOp(5/70)
Maximum Initial temperature for FON (non-PBC), or temperature for broadening (PBC and IOp(74)=[1-4]xx).
-2 None
-1 Start at a high temperature (limited only by DIIS error).
0 Default (3000K = 10 milliHartrees for non-PBC, 6000K for PBC)
N N degrees
IOp(5/71)
Number of steps to apply simulated annealing (L502):
0 Default -- 10 steps FON / 20 steps PFON
N N steps
IOp(5/73)
Options for ADMP:
0 Default (2)
1 Use Lowdin basis for CP orthonormal transform.
2 Use Cholesky basis for CP orthonormal transform.
IOp(5/74)
Type of k-point integration:
0 Default (911).
1 Use LT method (interpolation)
2 Occupy entire points (used together with broadening)
3 Full points for insulators, temperature broadening for metals.
9 Occupy lowest NE at each k point regardless of the energies
10 Improved LT with quadratic corrections
20 Original LT method
90 No concern for corrections
100 Smearing Marzari method I
200 Smearing Marzari method II
300 First order Hermite-Gaussian of Paxton and Methfessel
400 Gaussian smearing
500 Classical Fermi-Dirac broadening
900 No broadening (this will be Gaussian broadening with small T)
IOp(5/75-78)
Number of alpha electrons, alpha orbitals, beta electrons, and beta orbitals for fractional occupation.
IOp(5/79)
Range around Fermi level where temperature distribution will be applied if broadening is turned on for PBC.
0 Default, a value will be chosen in ZInLT1.
IOp(5/80)
The maximum conjugate gradient step size
-1 No maximum step size
0 Default maximum (.8)
MMNN Step size of MM.NN
IOp(5/81)
Conjugate-Gradient Parameters
MM Maximum Number of CG cycles per SCF iteration. (defaults to 4 CG cycles).
NN00 Maximum Number of purification cycles per CG iteration. (defaults to 3 cycles).
00000 Don't use CG DIIS
10000 Use CG DIIS
000000 Polak-Ribiere CG minimization
100000 Fletcher-Reeves CG minimization
0000000 Use diagonal preconditioning in Conjugate-Gradient.
1000000 No preconditioning.
IOp(5/82)
C.G. Convergence criterion
0 Defaults to 10**(-7)
N 10**(-N)
IOp(5/83)
Maximum SCF DIIS vectors
0 Default (20).
N Use SCF DIIS with N vectors
IOp(5/84)
Restart in L509, Restart using Fock matrix in L502.
0 No.
1 Yes.
IOp(5/85)
Over-riding of maximum cycles for XQC.
-1 Default for first step (128).
0 No.
N Limit is N cycles.
IOp(5/86)
Strategy options
000000 Default (101100).
0 Default (1 except during Stable=Opt, then 4).
1 Just continue as usual if energy goes up.
2 Reduce DIIS space when energy rises from previous cycle.
3 Reduce DIIS space when energy goes above the lowest energy.
4 Reduce DIIS space whenever energy is above the lowest energy.
10 Turn on dynamic level shift from the beginning
20 Turn on dynamic level shift only after FON is over.
100 Keep level shift after energy rises.
200 Turn off level shift after energy rises.
1000 Level shift to a maximum of the Goal.
2000 Level shift to a maximum of 2*Goal.
3000 Level shift as much as necessary for HOMO>LUMO.
4000 Level shift only if the HOMO-LUMO gap is zero.
5000 Level shift only if the HOMO-LUMO gap is zero or insignificant (>-0.1)
6000 Level shift only if the HOMO-LUMO gap is zero or insignificant (>-0.1), up to twice the goal
N0000 No longer used.
100000 Turn off 3 and 4 point extrapolation if DIIS is on.
200000 Retain 3 and 4 point extrap. if DIIS is on. The energy is only checked after FON has been turned off.
IOp(5/87)
Accuracy criterion in Fock matrix formation:
0 Default, set in FoFDir/FoFCou/CalDSu
based on accuracy part of IOp(5).
Typically 10^-10
for molecules and 10^-12 for periodic systems.
N 10**-N.
IOp(5/88)
L510: controls the amount of printing; variable=kPrint
0 Print only summary information
1 Print the a(t) vector and probability for each csf
2 Print almost everything for debugging
3 Print everything for debugging warning! this is a lot of stuff and you will only be able to do a few cycles
IOp(5/89)
Linearly dependent basis control for PBC; this and ZFormV should be moved to L302.
IOp(5/90)
Whether to generate sparse guess here.
1 Yes, do preliminary AM1 calculation.
2 Yes, do preliminary AM1 calculation and compare with guess from previous step in geometry optimization.
IOp(5/91)
Control option for chebyshev sparse control.
IOp(5/92)
Whether to use FoFDir or FoFCou for exact exchange:
0 Default: normal processing based on FMM for non-PBC; separate Coulomb and NFx exchange for PBC).
1 FoFCou for Coulomb, separate FoFCou/NFx for exchange.
2 FoFCou for Coulomb, separate FoFDir for exchange.
L510: flag hopping controls starting and stoping options (x=0 or x=1)
variable=iBack for first hop being up:
xxxx0 Hopping down (forward)
xxxx1 Hopping up (backward)
variable=iStNow
xxx0x Use Energy gap criteria
to start timedep
xxx1x Start timedep imediately
variable=iSpace
xx0xx Use full space CI
basis
xx1xx Use reduced space
in projection of alpha
variable=iEnd number of cycles to carry on before stopping the timedep code
after
exiting the hopping region
x0xxx Default stop 6 iterations
later
xNxxx Stop time dep on
cycle N after exit (if IOp(92) is negative then stop immediately)
variable=iFcTD to stop the time dependent code on cyle Z
0xxxx No effect
Nxxxx Stop time dep on
cycle N allowable values 1-9
IOp(5/93)
Number of initial iterations for which damping is allowed:
0 Default (10).
N N iterations.
L510: has different meaning depending on if you are using IOp(97)=22 or IOp(97=23)
If IOp(97)=22, Value = xxxzyy, where:
Zyy Threshold for a hop down
determined by probability of being on the upper state
(=x*0.01)
or the lower state (=(1-x)*0.01)
yy Determines a variable Ulimt which lies between 01 and 99
Z Determines if this probability
is halved after the first hop default Zyy=25, threshold =0.75 in ES
(or 0.25 in GS)
and if Zyy=125, threshold for a hop up (after a hop down) = 0.125 in GS
xxx How long to wait before checking for a hop
after going through a hop, variable=IWait;
wait time is xxx*0.1
fempto seconds
If IOp(97)=23, value=xxx, which determines what type of gradient calculation to do:
xxN Choose the basis variable=mBasis
0 (Default) same as 1
1 Use a(t) basis
2 Use mcscf basis
orthogonal to a(1) and a(2)
3 Use currnet mcscf vectors
to check the code must be used with mHTest=2
xNx Do with diagonalisationof Ecc
variable=mTDGrd:
0 (Default) same as 1
1 Only check Ecc if MCSCF
energies are almost degenerate
2 Force check on Ecc by
diagonalising it
N00 Testing options, variable=mHTest
0 (Default) no testing
1 Testing construction
of ecc
2 Testing construction
of the ecc or exx portion of hessian using the mcscf vector information
3 Calculate
but do not use TD gradient
IOp(5/94)
PCM/ONIOM calculation
0 Standard PCM calculation
1 PCM/ONIOM calcn. on the real system
2 PCM/ONIOM calcn. on the model system
L510: Threshold for turning propagation method on and off
yyy The first three digits determine the energy gap for turning off
xxx The last three digits determine the energy gap for turning on
Threshold =xxx*0.01 (checks energy gap); default xxx=4 ie deltaE<0.04 switch timdep on; default yyy=5 ie deltaE>0.05 switch timdep off only used with IOp(97)=22 and IOp(97)=23
IOp(5/95)
Option for using Davidson in RFO calculations
0 Yes
1 No use Lanczos (not recommended)
IOp(5/96)
Over-ride IRadAn for CPHF-like step in L509, and for pass 0 grid in L502.
0 Use default,
N Use grid N.
RAS control in L510. The CAS active space is subdivided into three RAS active subspaces, Ras1, Ras2 and Ras3.
In the reference space. Ras1 orbitals are doubly occupied. Ras3 orbitals are empty. We also need to define the maximum number of holes in the Ras1 space (ie the number of electrons that can be excited out of the Ras1 subspace, and the maximum number of electrons in the Ras3 space: zzyyxxww, where
ww Number of Ras1 orbitals
xx Maximum number of holes in Ras1
yy Number of Ras3 orbitals
zz Maximum number of electrons in Ras3
IOp(5/97)
Whether to update precomputed grid data with timing information.
0 Default (Yes, if available).
1 Yes.
2 No. Hopping threshold during trajectories with L510.
10 Vector following or Root following hop alone (Needs option 80)
11 Make a hop based on the secular equation (adiabatic hop) this option also includes a hop decision based on the vector following method (diabatic hop) (Needs option 99 and 80)
21 Debugging Option: Propagation of the wavefunction is switched on, but the hop is determined by the diabatic or adiabatic criteria (whichever determines a hop first). Needs option 80 and option 99, for detailed control of the propagation conditions see options 92-96.
22 Propagation of the wavefunction, hop is based on the probability of being in a specific state (Needs also option 80) (detailed control is determined by options 92-96)
23 Propagation of the wavefunction but no hopping, the molecule continues in a mixed state (Needs option 71 and 80)
IOp(5/98)
Whether to save eigenvalues and orbitals at all k-points.
0 Default (No).
1 Yes.
2 No.
IOp(5/99)
Grid for numerical k-integration in FT-LT method.
0 Default: 32,12,8 for 1,2,3d
IOp(5/100)
Tight convergence during CGDMS:
0 Default (No).
1 Yes.
2 No.
IOp(5/101)
SDif test on numerical accuracy of PBC diagonalization.
0 Default (10)
-1 No test
N>0 Abort of SDif is larger than N.
IOp(5/102)
Maximum number of configurations for CAS-MP2:
0 Default (1000).
N N.
IOp(5/103)
Number of occupied and virtual orbitals to print for each k-point.
-1 Default of 5 occupieds and 5 virtuals.0 Default is 5 if printing turned up; otherwise 0.
N N occupieds and N virtuals.
L510 Notes
These options must be set in multiple links: L1003 L510 L118
iop(97) yes yes no
iop(55-59) yes yes no
iop(80) yes no yes
These options must be set for the following links:
IOp 55-58 80 97 98 99
l118 no yes no no no
l510 yes no yes no no
l1003 yes yes yes yes yes