Technical Support Information
Last update: 26 September 2006

Overlay 11

IOp(11/5)

IFWRT: DERIVATIVE INTEGRAL WRITE OPTION.

0        DO NOT PRODUCE A D2E FILE.

1        PRODUCE A D2E FILE.

IOp(11/6)

IFHFFX: WHETHER OR NOT TO CONTRACT INTEGRAL DERIVATIVES WITH HARTREE-FOCK DENSITY MATRIX TERMS TO PRODUCE HARTREE-FOCK TWO-ELECTRON CONTRIBUTION TO THE FORCES.

0        NO.

1        YES.

2        Yes, also contracted electric field density matrix derivatives to form the two-electron integral derivative contribution to the polarizability derivatives.

IOp(11/7)

IFTPDM: WHETHER OR NOT TO CONTRACT INTEGRAL DERIVATIVES WITH A 'READ-IN' TWO-PARTICAL DENSITY-MATRIX.

0        NO.

1        YES.

2        Yes, but generate and write out the HF 2PDM here for debugging purposes.

IOp(11/8)

IFF1: WHETHER OR NOT TO COMPUTE F1 OVER AO'S.

0        No.

1        Yes.

IOp(11/9)

IDOUT: FIRST-DERIVATIVE OUTPUT OPTION.

CONTAINS I2*100+I1*10+I0.

I0        WHETHER OR NOT TO USE THE CONTENTS OF IRWFX.
0        NO.
1        YES, IF NOT THERE, MERELY SET THE ARRAY TO ZEROES.

I1       PROCESSING OF TWO-ELECTRON HARTREE-FOCK CONTRIBUTIONS.
0        NONE.
1        TAKE HF CONTRIBUTIONS FROM FX1 (A LA IFHFFX).
2        TAKE HF CONTRIBUTIONS FROM F1 (A LA IFF1). (forms the 1/2(F-H) term in link 1110).
3        Form 1/2(F+H) term in link 1110.

I2       PROCESSING OF TPDM CONTRIBUTIONS.
0        NONE.
1        ADD IN CONTENTS OF FX2.

IOp(11/10)

Whether to compute Fock matrices, Lagrangian, and SCF energy in L1110:

0        No.

1        Yes.

IOp(11/11)

Control of integral derivative algorithm:

0        Default        use IsAlg to decide.

2        Scalar Rys SPDF.

3        Illegal here.

4        Illegal here.

5        Illegal here.

6        Illegal here.

7        Illegal here.

8        Illegal here.

9        Illegal here.

10      Illegal here.

11      Illegal here.

12      FoFDir: Prism spdf.

13      Illegal here.

IOp(11/12)

Selection of 1PDM in L1102 and L1110:

0        Usual SCF density.

N       Use generalized density number N for both the one-electron integral derivatives and the corresponding 2PDM terms.

IOp(11/13)

Flags for L1112:

0        Default for Ix==>Sx (same as 1).

1        Use Ix.

2        Use L(x) and Ux*I.

00      Formation of Ux*I*T terms, default, same as 1.

10      N**4 I/O algorithm.

20      Old gOV3 I/O algorithm.

000    Formation of Fx*T*T terms: default is to choose based on available memory.

100    Force O2V2 method.

200    Use (2g+O)V2 memory algorithm even if O2V2 memory is available.

300    Force old N**5 I/O algorithm.

0000  Default Ix*T algorithm (1)

1000  Force new algorithm.

2000  Force old algorithm.

IO(11/14)

The nature of the perturbation(s).

0        Default (1st order nuclear and electric field).

IJK    Nuclear Kth order. Electric field Jth order. Magnetic Field Ith order.

IOp(11/15)

Controls output of derivatives to rw-files. i4*10000+i3*1000+i2*100+1i*10+i0

i0 .ne.0 load fxyz from rw-files if it exists.

i1 .eq.1 calculate nuclear contribution.

i2 .ne.0 calculate one-electron contribution.

i3 .ne.0 controls output of 'old' format.

i4 .ne.0 forces out-of-core algorithm

IOp(11/16)

Mode of operation of L1102.

0        Default: compute dipole derivative matrices only.

1        Also compute dipole derivative integral contribution to the HF dipole derivatives.

10      Also compute HF contribution to the dipole moment.

IOp(11/17)

Frozen-core in L1111:

0        Default (use AO 2PDM for Lagrangian only if orbitals are frozen in /Orb/).

1        Do C1, C2, S1, and S2 off the AO 2PDM.

2        Convert /Orb/ to full, for debugging frozen-core with integrals over the full window.

3        Save as 2, but leave the full version of /Orb/ on the disk.

10      Form the derivative integral contribution to the Lagrangian as well. This is stored
          on disk as RL(NBasis,NBasis,NAt3,IOpCl+1) in rwf 1001.

IOp(11/18)

Save AO 2PDM from L1111.

0        No.

N       Save the AO 2PDM on rwf N. It is (NTT,NTT) and includes factors
          (2-Delta(ij))(2-Delta(kl)). It doesn't include any normalization factor.

IOp(11/19)

Whether to delete MO integrals after 1112:

0        Default (Yes).

1        Yes.

2        No.

IOp(11/20)

How to handle 2e integral contributions in L1112:

0        Default (same as 1).

1        Read the 2e integral files, MO if possible.

2        Compute the 2e integrals when needed. This link must have been built with the non-dummied
          version of FoFDir and associated integral routines.

3        Force use of AO integrals, even if MO ones are available.

MNx Use option MN in control of 2e integral calculation.

IOp(11/21)

Size of buffers for integral derivative file.

0        Default (Machine dependent; see DSet2E).

N       N integer words.

IOp(11/22)

In-core option in 1112.

IOp(11/23)

Use of rafinetti integrals during direct term in L1112:

-N     All integrals done as Raffenetti if there are N or more matrices; all as regular if there are less than N.

0        Default: let FoFDir decide.

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(11/24)

Output of 1102:

00        Default (01).

1          Contract with density matrix to form dipole derivative contributions.

10        Store dipole derivative matrices on disk.

IOp(11/26)

PROGRAM ACCURACY OPTION.

0        DO INTEGRALS ECOMOMICALLY TO 10**(-10) ACCURACY.

1        'TEST' OPTION BYPASS CUTOFFS.

IOp(11/27)

INTEGRAL RETENTION PARAMETER.

0        RETAIN INTEGRALS GE 10**(-10) IN THE D2E FILE (IF SELECTED)
          AND/OR 10**(-10) IN THE INTEGRAL HEAP IF IFF1=1 AND MODE=2.

N       RETAIN INTEGRALS GE 10**(-N).

IOp(11/28)

Location or generation of MO 1 and 2 PDMs for L1111:

-7        Compute QCISD 2PDM

-6        Compute CCD 2PDM

-5        Compute CIS 2PDM

-4        Compute CISD 2PDM.

-3        Compute CID 2PDM.

-2        Compute MP2 2PDM.

-1        Compute HF DMs.

0          Default (RWFs 626, 627, and 628).

N         RWFS N (1PDM), N+1 (W), and N+2 (2PDM).

IOp(11/29)

What to do:

1              Transform 1PDM and Lagrangian from MO to AO.

10            Transform 2PDM from MO to AO.

100          Sort AO 2PDM into shell order. If back transformation has not been requested,
                the double-length AO 2PDM is expected in file 1001. The sorted 2PDM is left in file 602.

200          Form the contribution of the 2PDM to the forces right here. Note that if the 2PDM
                is also to be left behind, it will be over 6d/10f and have the HGP d and f scale factors in it.

1000        Suppress writing alpha, beta, and spin density rwfs.

10000      Form and sort the 2PDM derivatives rather than the 2PDM.

20000      Generate replicated 2PDM copies for testing.

IOp(11/30)

What to compute using integrals or D2E file.

1        Energy.

10      Gradient.

IOp(11/31)

Whether to use symmetry in Rys integral derivatives in L1110:

0        Yes.

1        No.

IOp(11/32)

Whether to do 2PDM or just Lagrangian in L1111:

0        Compute Full Gradient

1        Compute Full Gradient (Same as Default).

2        Compute Density Only.

3        Compute Density and W Only.

4        Compute 2PDM only, no density or W.

IOp(11/33)

IPRINT IOp(33)        PRINT OPTION.

0        NO PRINTING.

1        PRINT COMPUTED FIRST-DERIVATIVES.

2        PRINT F1 MATRICES.

IOp(11/39)

Compression of derivative matrices:

0        Default (2).

1        Compute over active atoms only.

2        Compute over the full list of atoms.

3        Compute over the full list of atoms, but blank contributions for inactive atoms.

IOp(11/40)

Neglect of integrals (only option 1 works in Overlay 10):

0        Keep all integrals.

1        Neglect four center integrals.

2        Neglect three center two-electron integrals as well.

3        Neglect 2e integrals with diatomic differential overlap.

10      Neglect three center one-electron integrals.

20      Neglect 1e integrals with diatomic differential overlap.

30      Do only overlap and not other 1e integrals.

IOp(11/41)

NDDO flag.

0        Evaluate usual integrals.

1        Evaluate matrices in the NDDO approximation.

IOp(11/42)

Compressed file formats.

0        Default: compressed.

1        Force expanded form.

2        Force compressed form.

3        Compressed Sx but separate H1 and F1.

IOp(11/43)

Batching in overlay 11.

0        Default, smallest possible number of passes.

1        Do at least one pass, but using the out of core algorithms.

N       Do at least N passes.

For Rys in L1110, N is 0/1/2 for default/in-core/out-of-core.

IOp(11/45)

Force NAt3 instead of NAt3+3 storage of matrices (for debugging):

0        No.

1        Yes.

IOp(11/46)

Whether to include orbital rotation gradient terms for SAC-CI.

0        No.

1        Convert 1PDM to canonical representation.

2        Save gradients to disk, needed for non-canonical methods.

IOp(11/53)

Convert forces over shells to field-dependent dipole and forces over atoms (for debugging):

0        No.

1       Yes.

IOp(11/60-62)

IOp(11/60-62)        

Over-ride standard values of IRadAn, IRanWt, and IRanGd.

IOp(11/63)

Whether to do FMM.

0        Use global default.

1        Turn off FMM here regardless.

IOp(11/70)

Whether to allow cavity to move in PCM derivatives.

0        Default (No).

1        Yes.

2        No.

IOp(11/71)

Debugging option for DBF derivatives:

0        Normal processing.

1        Ignore fitting density and just process real density in L1110.

2        Copy fitting density over real density. Only works using 1C shell pairs for the
          density basis and only with cartesian functions.

IOp(11/75)

Print during NMR.

0        Default (1).

1        Print tensors and eigenvalues.

2        Print eigenvectors as well.