# Overlay 7

IOp(7/7)

Use of internal coordinates.

0 | Yes. |

1 | No. |

2 | Yes, but neglect first derivatives in conversion of second derivatives to internal coordinates. |

IOp(7/8)

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 NAt3^{2} 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. |

IOp(7/9)

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. |

IOp(7/10)

First/second derivative control.

0 | Do only first derivatives. |

1 | Do only second derivatives. |

2 | Do both. |

IOp(7/11)

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). |

IOp(7/12)

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. |

IOp(7/13)

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.

IOp(7/14)

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

IOp(7/15)

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).

IOp(7/16)

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. |

IOp(7/18)

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. |

IOp(7/19)

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. |

IOp(7/25)

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. |

IOp(7/28)

L703: Skip option to defer integral evaluation.

0 | Default (1). |

1 | Compute as normal. |

2 | Do all gradient integrals in L703. |

IOp(7/29)

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). |

IOp(7/30)

Use of symmetry in overlay 7.

0 | Use (subject to availability). |

1 | Don’t use. |

IOp(7/31)

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). |

IOp(7/32)

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. |

IOp(7/42)

1PDM.

0 | Use SCF total density. |

N | Use generalized density N. |

IOp(7/44)

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. |

IOp(7/45)

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. |

IOp(7/60-62)

Override standard values of IRadAn, IRanWt, and IRanGd.

IOp(7/63)

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. |

IOp(7/64)

Type of simulated spectrum in output.

0 | Default (1). |

1 | Lines. |

2 | Lorentzians. |

3 | Both. |

IOp(7/65)

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. |

IOp(7/70)

Do vibro-rotational analysis.

0 | Default (No). |

1 | Yes. |

2 | No. |

IOp(7/71)

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. |

IOp(7/72)

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. |

IOp(7/74)

Non-equilibrium PCM gradients.

0 | No. |

1 | Yes. |

IOp(7/75)

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.

IOp(7/76)

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. |

IOp(7/77)

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). |

IOp(7/87)

Accuracy in FoFJK/CalDSu.

0 | Default, 10^{-10} for molecules, 10^{-12} for PBC. |

N | 10^{-N}. |

IOp(7/88)

Compression of output force constants.

4 | Force constants are stored over active atoms only. |

≠ 4 | All other values mean full storage here (default). |

IOp(7/89)

IDoV for Harris gradient.

0 | Default (1). |

IOp(7/90)

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. |

IOp(7/91)

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. |

IOp(7/92)

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. |

IOp(7/93)

Whether to zero out derivatives with respect to frozen atoms.

0 | Default (1). |

1 | Yes. |

2 | No. |

3 | Check ICNUse. |

IOp(7/102)

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. |

IOp(7/120)

Store nuclear repulsion energy as total energy?

0 | Default (No). |

1 | Yes. |

IOp(7/121)

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. |

IOp(7/122)

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

IOp(7/123)

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. |

IOp(7/124)

Reserved for options for VibRot.

IOp(7/125)

Mode of operation of L717:

0 | Default (1). |

1 | GDV defaults. |

2 | Pisa defaults. |

IOp(7/126)

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]