Technical Support Information
Last update: 26 September 2006

Overlay 7

6 7 8 9 10 11 12 13 14 15 16 18 25 29 30 31 32 40 41 42 43 44 45 52 53 64 65 70 71 72 74 75 76 77 87

IOp(7/6)

operation of link 705 (NYI).

0        Default (12).

1        Do not the ecp contribution to the SCF forces.

2        Form the ecp contribution to the SCF forces.

10      Do not form 1e derivative matrices.

20      Increment the 1e derivative matrices with ecp terms.

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        No.

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 redunant internals.

30          Print both HP modes and internal displacements.

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.

IOp(7/9)

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

0/1 yes/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.

5        Berny SP, old vector Rys DF.

6        FoFDir: Rys spdf.

7        Berny SP, FoFDir Rys df.

8        FoFDir: HGP sp, Rys df.

9        Berny SP, FoFDir Rys df (same as 7).

10      FoFDir: HGP spd, Rys f.

11      Berny SP, FoFDir HGP d Rys f.

12      FoFDir: HGP spdf.

13      Berny SP, FoFDir HGP df.

14      FoFDir: PRISM spdf.

15      FoFDir: Berny SP, PRISM df.

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 square 1PDM (for debugging)

5        Generate 2PDM from CIS square 1PDM and use HF/Z 2PDM as well.

6        Contract with external 2PDM derivatives. The types of derivatives are given by IOp(15).

7        Form derivative 2PDM from CIS and HF derivative density matrices. The types of derivatives are given by IOp(15)

10      Leave the external 2PDM on the disk instead of deleting it.

0-5 imply use of the generalized density in L701, while

6-7 imply use of the generalized density derivatives in L701.

IOp(7/14)

State for CIS 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.

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(7/25)

Type of derivatives available.

0        First.

1        Second.

2        Third.

10      Read derivatives from checkpoint file (in Z-matrix orientation).

IOp(7/28)

SKIP OPTION TO DEFER INTEGRAL EVALUATION TO L703.

0        COMPUTE AS NORMAL.

2        DO ALL GRADIENT INTEGRALS IN L703

IOp(7/29)        

MODE OF USE OF L716.

0        Normal, same as 2.

1        Normal + Generate estimated initial force constants.

2        Normal

6        NUCLEAR REPULSION ONLY (USEFUL FOR TESTING).

00      Default method for initial force constants

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 and increment both FX and FXYZ (non-O11 PSCF grad and 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 coordinates (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(7/40)

Neglect of integrals (only option 1 works in Overlay 7):

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(7/41)

NDDO flag.

0        Evaluate integrals correctly.

1        Apply NDDO approximation.

IOp(7/42)

1PDM:

0        Use SCF total density.

N       Use generalized density N.

IOp(7/43)

2nd order simultaneous optimization flag.

0        .false.

1        .true. (other 2nd derivative options must also be set appropriately)

2        .true. (debugging option: compute fifth order WG and GG terms in L715)

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-6.

IOp(7/52)

Whether ECP integrals should be done in L701 as usual.

0        Yes.

1        No.

IOp(7/53)

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

0        No.

1        Yes.

10      Compute optimimum lambdas.

IOp(60-62)

IOp(60-62)        Over-ride standard values of IRadAn, IRanWt, and IRanGd.

IOp(63)

Whether to do FMM.

0        Use global default.

1        Turn off FMM here regardless.

IOp(7/64)

Type of simulated spectrum in output.

0        Default (1).

1        Lines

2        Lorenzians

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. Currently lots of hacks to determine where we are in the process instead of different values of this option.

IOp(7/72)

Read additional parameters for anharmonic computations

0        No

1        Yes

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)

Over-ride use of FoFCou in L703:

0        Normal processing.

1        Force FoFCou.

2        Prohibit FoFCou.

IOp(7/77)

Debuging 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 FoFDir/FoFCou/CalDSu:

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

N       10**(-N).