Job Control Definition

General Considerations

The job control definition is not concerned with computational details of basis set selection and wave function definition but instead specifies the type of calculations such as geometry optimizations, transition moments, frequency calculations to name a few. colinp maintains the job control file control.run which contains the operation instruction for the runc script. Moreover, in the case of frequency and potential energy curve calculations, runc is not called directly but through additional scripts which assume a certain directory and (additional) input file structure which is setup by colinp.


Job Control Input

Entering the Set up job control in the main menu the following submenu is displayed (If you have already a job control file in the main directory, answer yes on the question whether to discard this file.)


     1) Job control for single point or gradient calculation
     2) Generate int. coordinates for potential energy curve
     3) Potential energy curve for one int. coordinate
     4) Vibrational frequencies and force constants
     5) Exit

Option 1) refers to the setup step of the job contol file which is a prerequisite for the setup for single-point calculations, potential energy curves or vibrational frequencies and force constants. Options 2 to 4 are connected with the subsequent execution of the aforementioned higher-level scripts which rely on calls to runc. Entering option 1, we enter the section for the setup of the job control file:

Submenu: 1 (Job control for single point or gradient calculation)


     submenu 1.1: job control setup

     1) single-point calculation
     2) geometry optimization
     3) saddle point calculation (local search - GDIIS)
     4) saddle point calculation (global search - RGF)
     5) non adiabatic coupling (single point)
     6) optimization on the crossing seam (GDIIS)
     7) optimization on the crossing seam (POLYHES)
     8) Exit

Entering menu point 1) allows the specification of the calculation in the single-point case. MCSCF calculations frequently start with a SCF calculations for the generation of some reasonable starting orbitals. For MR-CISD calculations you may choose between the standard procedure for the one or multiple-DRT case (note, the choice is predetermined by the CI wave-function definition) or the parallel CI program (or its sequential version). Also, one-electron properties and transition moments can be specified. All the MO files produced by a calculation can be converted into MOLDEN format to be visualized by MOLDEN. Finally, second-order properties may be calculated through the finite field option which asks for field strength and its components to be added to the one-electron Hamiltonian.


     submenu 1.1.1: single point calculations

     1) (Done with selections)
     2) [ ] SCF
     3) [ ] MCSCF
     4) [ ] transition moments for MCSCF
     5) [ ] standard MR-CISD with one DRT (ciudg)
     6) [ ] standard MR-CISD with several DRTs (ciudg)
     7) [ ] transition moments for MR-CISD
     8) [ ] L value calculation for MR-CISD
     9) [ ] parallel MR-CISD (pciudg)
    10) [ ] one-electron properties for all methods
    11) [ ] convert MOs into molden format
    12) [ ] finite field calculation for all methods

Alternatively, the menu point for geometry optimization can be entered. First, you will be asked to enter the number of geometry optimization cycles. Note, that you can restart any unfinished geometry optimization by re-executing colinp. Then follows


      submenu 1.2.1: optimization options

     1) (Done with selections)
     2) [ ] mcscf gradient
     3) [ ] ci gradient
     4) [ ] one electron properties
     5) [ ] convert MOs into MOLDEN format
     6) [ ] fix one or more coordiante in optimization
     7) [ ] activate CI restart after 2-nd geom opt. iter.

Select either mcscf or ci gradient and optionally one-electron properties to be calculated during each geometry optimization cycle and conversion of MO coefficient files into the MOLDEN format as to visualize them by means of the MOLDEN package.

Submenu: 2 (Generate int. coordinates for potential energy curve)

This point generates automatically the internal coordinates (file intcfl) based on the informations given in the geom file.

Submenu: 3 (Potential energy curve for one int. coordinate)

In this step a potential energy curve can be computed in terms of displacements starting from a given initial geometry. For a description of the whole procedure click here.

Submenu: 4 (Vibrational frequencies and force constants)

The harmonic force constants and dipole moment derivatives are calculated in the COLUMBUS program numerically as finite differences from the analytical gradient and dipole moment values. For a description of the whole procedure click here.


job control file

keyword

meaning

keyword

meaning

scf

SCF calculation

pciudg

CI calculation with pciudg

mcscf

MCSCF calculation

mcscfgrad

MCSCF geometry optimization

ciudg

CI calculation with ciudg

cigrad

CI geometry optimization

sciudg

CI calculation with sciudg

scfprop

SCF properties

mcscfprop

MCSCF properties

ciprop

CI properties

rgf

performs a RGF stationary point search

mcscfmom

mcscf transition moments

ciudgav

CI calculation with multiple DRTs

ciudgmom

ci transition moments

molden

produce output in molden format

ciudgavdrtX*

CI calculation with multiple DRTs, instead for all DRTs only for DRT X the calculation is performed

niter = xx

at most xx geometry optimization cycles

ffield

add finite field after AO integral evaluation

cutci*

keep the first nroot subspace vectors on CI vector file only

norunpciudg*

stop prior to execution of pciudg

fullaqcc*

calculate the first to nroot-th state instead of the nroot.th, only

Note, that keywords marked by an asterisk are not set by the colinp input facility but must be inserted manually into the control.run file. For an updated list of options see the comments in the runc script.

As long as the AO integral input (which determines, among others, the symmetry blocking scheme of the orbitals) is not changed, the other input items can be repeated in any order if some modifications are required. Beware of dependencies between new MCSCF input and old CI input. Previous inputs are overwritten, however. It is recommended to save the set of generated input files in a separate directory to reproduce calculations.