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Overlay 11


IFWRT: derivative integral write option.

0 Do not produce a D2E file.
1 Produce a D2E file.


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 thetwo-electron integral derivative contribution to the pol. derivatives, but ignore frequency-dependent density derivs.
3 Yes, do polarizability derivatives using frequency-dependent density derivatives if the FD density derivatives are available.


IFTPDM: whether or not to contract integral derivatives with a ‘read-in’ two-particle density-matrix.

0 No.
1 Yes.
2 Yes, but generate and write out the HF 2PDM here for debugging purposes.
-N Generate and use the 2PDM for CIS state N.


IFF1: whether or not to compute F1 over AO’s.

0 No.
1 Yes.
2 Yes, then compress to active atoms.
3 Generate active list.


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.


0 No.
1 Yes.
2 Yes, and in addition, compute other pieces necessary for second-order simultaneous optimization.


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 FoFJK: Prism spdf.
13 Illegal here.


0 Usual SCF density.
N Use generalized density number N for both the one-electron integral derivatives and the corresponding 2PDM terms.
-N Contract with HF density, CI density for state N, and CIS 1PDM for state N.


0 Default for IxÞSx (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 N4 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 N5 I/O algorithm.
0000 Default Ix*T algorithm (1)
1000 Force new algorithm.
2000 Force old algorithm.
00000 Default availability of MO basis Ix — use if avail.
10000 Ix file is not available (omit OO/VV blocks of Px,Wx).
20000 Ix file is available (i.e. do OO/VV blocks of Px,Wx).
000000 Default non-zero Delta(ij+ab) processing: if Full and some Delta’s are non-zero.
100000 Force addition of these terms.
200000 Suppress addition of Delta terms.


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.


Controls output of derivatives to rw-files.

1 Load fxyz from rw-files if it exists.
10 Calculate nuclear contribution.
100 Calculate one-electroon contribution.
1000 Output of ‘old’ format.
10000 Forces out-of-core algorithm.


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.


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.


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.


0 Default (Yes).
1 Yes.
2 No.


0 Default (same as 1).
1 Read the 2e integral files, MO if possible.
2 Compute the 2e integrals when needed.
3 Force use of AO integrals, even if MO ones are available.
MNx Use option MN in control of 2e integral calculation.


Size of buffers for integral derivative file.

0 Default (Machine dependent; see DSet2E).
N N integer words.


-6 Force in-core storage.
-3 Suppress in-core storage.
0 Default: in-core if possible.


-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 FoFJK decide.
1 All integrals are done as regular integrals.
N Integrals with degree of contraction greater than or equal to N are done at regular integrals.


00 Default (01).
1 Contract with density matrix to form dipole derivative contributions.
10 Store dipole derivative matrices on disk.


Program accuracy option.

0 Do integrals economically to 10-10 accuracy.
1 ‘Test’ option bypass cutoffs.


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.
0 No.
1 Yes.


-16 Compute EOM-CCSD 2PDM.
-15 Compute Direct SAC-CI 2PDM.
-14 Compute SAC-CI General-R 2PDM.
-13 Compute SAC-CI 2PDM.
-12 Compute MP4SDQ 2PDM.
-11 Compute MP4DQ 2PDM.
-10 Compute MP3 2PDM.
-9 Compute BD 2PDM.
-8 Compute CCSD 2PDM.
-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).


What to do:

0 Nothing.
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.


What to compute using integrals or D2E file.

0 Nothing.
1 Energy.
10 Gradient.


0 Yes.
1 No.
2 Yes.
3 Yes, skip check of density symmetry in L1110.


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.
5 Compute non-separable terms only.
6 Testing (no lag currently).
7 T-relaxed MO-unrelaxed 1PDM for (EOM-)CCSD (no need for 2PDM. 1PDM stored in IODens).


IPRINT print option.

0 No printing.
1 Print computed first-derivatives.
2 Print F1 matrices.


Compression of derivative matrices.

0 Default (2 if expanded matrices, otherwise 4 or 5).
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.
4 Compute over active atoms only, and store second deriv. contributions over only active atoms.
5 Store only matrices for QM atoms, but include the contribution of EE centers in the matrices.


Compressed file formats.

0 Default: compressed.
1 Force expanded form.
2 Force compressed form.
3 Compressed Sx but separate H1 and F1.


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.


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

0 No.
1 Yes.


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.


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

0 No.
1 Yes.


Override standard values of IRadAn.


Override standard values of IRanWt.


Override standard values of IRanGd.


Whether to do FMM.

0 Use global default.
1 Turn off FMM here regardless.


Print during NMR.

0 Default (1).
1 Print tensors and eigenvalues.
2 Print eigenvectors as well.


0 Default (No).
1 Yes.
2 No.


Debugging option for DBF derivatives.

0 Normal processing.
1 Ignore fitting density and just process real density in L1110.
4 Skip increment of Fx with J(Z-1*Jx(P-Pfit)).
6 Compute only Pfit and not P terms involving 2e integral derivatives.
7 Clear both Pfit and P before FoFJK.
1x Do polarizability derivative contribution separately; only works with density fitting.
11x Do polarizability derivatives for density fitting separately and keep only dbf-ao terms.
21x Do polarizability derivatives for density fitting separately and keep only dbf-dbf terms.
31x Do polarizability derivatives for density fitting separately via 2PDM in one call to FoFCou.


Control of number of passes in GXX.

0 Default: at most 96 matrices at a time if doing FMM, otherwise no limit.
-1 As few passes (as many matrices) as possible.
N>0 Do at most N densities per pass.
N<-1 Do at least -N passes.


0 Default.
N 10-N.


Raffenetti in DD1Dir.


Control of FMM for nuclear repulsion.

0 Default: Use for 5K or more atoms.
N Use for N or more atoms.
-1 Always use FMM.
2 Never use FMM.


Flag for PTED with CCSD and BD.

0 Normal solvation.
2 PTE-S.


Maximum number of matrices to handle at a time in DD1Dir.

0 Default (-1).
-1 No limit.
N>0 At most N matrices at a time.

Last updated on: 21 October 2016. [G16 Rev. A.03]