Overlay 7

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Overlay 7


Use of internal coordinates.

0 Yes.
1 No.
2 Yes, but neglect first derivatives in conversion of second derivatives to internal coordinates.


Harmonic frequency calculation.

0 Default (10003).
1 Yes, with most common isotopes.
2 Yes, with read-in isotopes.
3 No.
10 Print higher precision normal modes.
20 Print normal mode displacements in redundant internals.
30 Print both HP modes and internal displacements.
40 Print only intensities and not modes.
Nxx Default scale factor is #N (1=HF, 1/1.12, (2=CBS4=0.91671, 3=CBSQ=0.91844).
Mxxx If M=1, only harmonic thermochemistry. If M=2, do hindered rotor analysis. If M=3, Read hindered rotor parameters from input.
Lxxxx L=1 diagonalize full NAt32 force constant matrix and print low modes, unless there are frozen atoms. L=2 do not diagonalize full FC matrix.
Kxxxxx K=1 print eigenvalues of FC matrices. K=2 also read file names and dump mass-weighted FC matrices (full and projected) to disk.
Jxxxxxx J=1 print normal-mode derivatives.


Whether to rotate derivatives back to the z-matrix orientation.

0 Yes.
1 No.

Whether to rotate and process derivative properties.

00 Default (yes).
10 Yes.
20 No.


First/second derivative control.

0 Do only first derivatives.
1 Do only second derivatives.
2 Do both.


Control of integral derivative algorithm.

0 Default; use IsAlg to decide.
2 Scalar Rys SPDF.
3 Berny SP, Scalar Rys DF.
4 Old vector Rys SPDF (obsolete).
5 Berny SP, old vector Rys DF (obsolete).
6 FoFJK: Rys spdf (obsolete).
7 Berny SP, FoFJK Rys df (obsolete).
8 FoFJK: HGP sp, Rys df (obsolete).
9 Berny SP, FoFJK Rys df (same as 7).
10 FoFJK: HGP spd, Rys f (obsolete).
11 Berny SP, FoFJK HGP d Rys f (obsolete).
12 FoFJK: HGP spdf.
13 Berny SP, FoFJK HGP df (obsolete).
14 FoFJK: PRISM spdf.
15 FoFJK: Berny SP, PRISM df (obsolete).


Selection of density matrix.

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


Contraction with two-particle density matrices.

0 Default (same as 1).
1 Use HF 2PDM.
2 Use external 2PDM.
3 Use both HF and external 2PDM.
4 Generate 2PDM from CIS/TD square 1PDM (for debugging)
5 Generate 2PDM from CIS/TD square 1PDM and use HF/Z 2PDM as well.
6 Contract with external 2PDM derivatives. The types of derivatives are given by IOp(7/15).
7 Form derivative 2PDM from CIS and HF deriv. dens. matrices. IOp(7/15) gives types of derives.
8 Do TDA/TDnon-adiabatic coupling in addition to forces. Uses generaized density, does not compute ground-state or T*T force terms, and does the half-overlap term in L701.
9 Do only TDA/TD non-adiabatic coupling.
1xx Leave the external 2PDM on the disk instead of deleting it.

2-5, 8 imply use of the generalized density in L701, while 6-7 imply use of gen. density derivatives in L701.


State for CIS/TD derivatives; gradients. Defaults to 1.


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.
1000 Generate simulated density derivatives.

Only 1, 10, and 11 are valid in overlay 7 (I is used in other overlays).


Number of translations and rotations to remove during redundant coordinate transformations.

-2 0.
-1 Normal (6 or 5 for linear molecules).
0 Default, same as -1.
N N.


Derivative accuracy option.

0 Compute to 10-8 accuracy.
1 Do as accurately as possible in L702.
2 Use the original ‘BERNY’ values in L702.
10 Do as accurately as possible in L703.
20 Use sleazier cutoffs in L703.
100 Do as accurately as possible in L708.
200 Use sleazier cutoffs in L708.


L703: Sets ICntrl for DFT.

0 Default based on job.
20000 Added to default to use DBF logic for spherical atoms.
N Use N+100/200 for 2nd/1st derivatives.


Type of derivatives available.

0 First.
1 Second.
2 Third.
10 Read derivatives from checkpoint file (in input orientation).
20 Read almost all derivatives from chk file (in the input orientation), except take fd tensor derivatives from the rwf in the standard orientation. For the second step of Raman/ROA using mixed basis sets.
30 Same as 10, but set up for anharmonic differentiation.
40 Same as 30, but after VibFrq store derivs from chk file in file IOCPFX and leave derivs from the current job in the standard places.
100 3rd derivatives, DEDerv, D2FDPrp, DMag are Cartesian (numerical) derivatives (default).
200 3rd derivatives, DEDerv, D2FDPrp, DMag are normal-mode (numerical) derivatives.


L703: Skip option to defer integral evaluation.

0 Default (1).
1 Compute as normal.
2 Do all gradient integrals in L703.


L716: Mode of use.

0 Normal, same as 2.
1 Normal + Generate estimated initial force constants.
2 Normal.
6 Nuclear repulsion only (useful for testing).


Use of symmetry in overlay 7.

0 Use (subject to availability).
1 Don’t use.


Handling of forces contributions.

0 Just use the forces in IRWFX.
1 Compute HF forces from D2E file & incr. both FX and FXYZ (non-O11 PSCF grad & HF freq).
00 Use FX in conversion of force constants to internal coordinates (HF freq, PSCF Freq=Numer).
10 Use FXYZ in conversion of forces constants to internal cords (PSCF opt with HF 2nd deriv).


Punch option.

0 None.
1 Punch energy in format D24.16, forces and lower triangular force constants in format 6F12.8.
2 Punch nuclear coordinate derivatives. Forces are punched in 3D20.12 format, one card per atom. Force constants and third derivatives are punched in 4E20.12 format in compressed form.
3 Punch energy, coordinates, and derivatives in Cartesians and redundant internals.
4 Punch energy, coordinates, and derivatives in redundant internals only in compressed form.
5 Punch energy, first and second derivatives in both Cartesian and internal coordinates.
1x Do punch only if second derivatives are available.



0 Use SCF total density.
N Use generalized density N.


Handling of an applied electric field.

-1 Do not add electric field terms to forces.
0 Update forces for a uniform electric field.
1 Update forces for the self-consistent reaction field (SCRF) method.
2 Update forces for a uniform electric field, with forces done the usual way for CIS or MP2 2nd derivatives.


Controlling the projection of the reaction path.

0 Do not project. The point is a stationary point.
1 Project the reaction path and compute 3N-7 frequencies.
2 Project using the Newton-Raphson step.
3 Project using forces if the RMS force is larger than 1.d-3 atomic mass units.
4 Conical intersection seam, state 2.
5 Conical intersection seam, state 1.
6 Conical intersection seam, final processing.


Override standard values of IRadAn, IRanWt, and IRanGd.


Whether to do FMM.

0 Use global default.
1 Turn off FMM here regardless.
2 Turn on FMM here if it is on elsewhere.
3 Turn on FMM here regardless.
100 Turn off FoFCou as well as FMM.


Type of simulated spectrum in output.

0 Default (1).
1 Lines.
2 Lorentzians.
3 Both.


Harmonic constraints with respect to initial structure during geometry optimization.

-1 No.
0 Default (Yes, if ref structure is present and has non-zero force constants).
1 Yes.


Do vibro-rotational analysis.

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


Do vibrational 2nd order perturbation.

0 No.
1 Yes.
2 Yes, initial point.
10 Do FC.
20 Do FCHT.
30 Do HT.
100 Do emission rather than absorption.


Read additional parameters for anharmonic computations.

0 No.
1 Yes.
2 Read an input section specifying the normal modes to consider in the anharmonic calculation.
3 Read both.


Non-equilibrium PCM gradients.

0 No.
1 Yes.


Threshold for printing redundant internal contributions to normal mode displacements.

0 Default (10%).
N 10-N.
-1 Zero (all printed).

The threshold is automatically lowered for each mode until 90% of the absolute displacements are included.


L703: Override use of FoFCou.

-1 Same default choice as the rest of the program.
0 Defaults to 1.
1 Force FoFCou.
2 Prohibit FoFCou.


Debugging options for DBFs.

0 Normal processing.
1 Omit subtraction and do P(Fit)*Jx*P.
2 Copy fit density over real density and do P(Fit)*Jx*P(Fit).
3 Turn off 1c logic for 1c DBF case.
4 Clear real density and do -1/2 P(Fit)*Jx*P(Fit).


Accuracy in FoFJK/CalDSu.

0 Default, 10-10 for molecules, 10-12 for PBC.
N 10-N.


Compression of output force constants.

4 Force constants are stored over active atoms only.
&#8800 4 All other values mean full storage here (default).


IDoV for Harris gradient.

0 Default (1).


Vibrational analysis for large systems.

0 Do regular vibrational analysis.
-1 Do full analysis, but exclude frozen atoms.
-2 Do full analysis, but exclude frozen atoms, and only print the non-frozen atoms.
N Compute N lowest modes.


Selection of particular normal modes for analysis.

0 Default (1).
1 Show all normal modes.
2 Read input specifying how to select modes.
3 Show all modes, sorted by layer.
4 Show all modes which are primarily on the smallest model system.
5 Show all modes which are primarily on either model system in a 3-layer ONIOM.


Whether to save normal modes and intensities on disk, or read them from disk.

0 Default (save unless reading).
1 Save.
2 Don’t Save.
3 Save selected modes.
00 Default (don’t read).
10 Read.
20 Don’t Read.


Whether to zero out derivatives with respect to frozen atoms.

0 Default (1).
1 Yes.
2 No.
3 Check ICNUse.


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.


Store nuclear repulsion energy as total energy?

0 Default (No).
1 Yes.


Read additional parameters for FCHT calculations:

0 No.
1 Yes.
2 Read an input section specifying the normal modes to consider in the anharmonic calculation.
3 Read both.


Generation of G- in L716. (IAprBG in Red2BG).


Print partitioning of ONIOM vibrational frequencies into contributions from individual sub-calculations. see Vreven et al. JCTC, 2012, DOI: 10.1021/ct300612m

0 Don’t do ONIOM frequency analysis.
1 Do ONIOM frequency analysis.


Reserved for options for VibRot.


Mode of operation of L717:

0 Default (1).
1 GDV defaults.
2 Pisa defaults.


Type of overlay 7, for printing:

0 Default (1).
1 Normal derivative calculation.
2 Process integrated ONIOM or counterpoise derivatives.

Last updated on: 21 October 2016. [G16 Rev. C.01]