Program file name: argnew
Input file name: argosin.
Output file name: argosin.new
Replacing the geometry information Argos input file (argosin) by those of geom.unik
Program file name: hernew
Input file name: hermitin, daltaoin.
Output file name: daltaoin.new
Replacing the geometry information Dalton input file (daltaoin) by those of geom.unik
Program file name: unik.gets
Input file name:
Output file name:
This program determines the symmetry independent atoms in the geom file and writes them to geom.unik
Program file name: cmdc
Input file name: cmdcin.
Output file name:
This program ports a Fortran source code file via commenting/uncommenting mdc blocks. Input options are taken from cmdcin, the Fortran source is standard input, ported Fortran source is written to standard output. See the document on installation hints for unsupported machines
Program file name: ffield
Input file name: ffieldin.
Output file name: fieldls
This program adds the interaction term of an electric field with the molecule to potential energy one-electron AO integrals.
Program file name: iargos
Input file name: stdin
Output file name: stdout
Interactive input facility for basis set and geometry input
Program file name: makintc
Input file name: makintcin
Output file name: stdout
Interactive input facility the definition of internal coordinates
Program file name: makpciudg
Input file name: makpciudgin
Output file name: stdout,makpciudgky
Interactive input facility for the parallel ci program input.
Program file name: prepinp
Input file name: <user defined>
Output file name: inpcol, geom
Interactive input facility that allows to load a previously prepared COLUMBUS geometry file into a new job.
Basic instructions to use prepinp:
1. Prepare the geometry file in COLUMBUS format (Symbol, Atomic number, X (bohr), Y, Z, Isotop. mass)
containing only the symmetry-unique atoms.
2. Run prepinp and follow the instructions in the screen.
3. Run colinp and in option "1) Integral program input" set "No interactive input".
4. Proceed to the option "2) SCF input" and continue the input as usual.
To see the full documentation click here.
Form to help with the description of the active and reference spaces.
Download: DOC version | PDF version
To see the full sifs documentation click here.
Program file name: istat
Input file name: aoints,aoints2
Output file name: stdout
Calculates a statistics over the integral files aoints,aoints2.
Program file name: iwfmt
Input file name: aoints,aoints2
Output file name: stdout
Prints the contents of the integral files aoints,aoints2 in formatted form
Program file name: irfmt
Input file name: stdin
Output file name: aoints,aoints2
irfmt reads the formatted file written by iwfmt and writes a normal unformatted SIFS file. It is interesting to consider what is done by the Unix command "iwfmt.x | rsh remote_machine irfmt.x".
Program file name: ifake
IFAKE is a small program that creates fake integral files for debugging, developmental, and testing purposes. This program shows how array values and orbital labels are buffered prior to being written to the output file.
Program file name: cutci
Input file name: cutciin
Output file name: cutcils
To see the full documentation click here.
This program copies from the vector file (ci (v), hv (w), as described in the CI info file civout) the first nroot vectors to a separate file. nroot is the number of roots to be calculated. In case of root-following only one vector.
Program file name: densav
Input file name: densavin
Output file name: densavls
To see the full documentation click here.
Based on a set of at most 10 NO coefficient files an averaged one-electron density is calculated and diagonalized to produce a new set of state-averaged NOs
Program file name: transmo
Input file name: transmoin
Output file name: transmols
To see the full documentation click here.
Transforms MO coefficients from one point group of higher symmetry into another one of lower symmetry including interchanging the coordinate axis and additionally providing a Molden interface. Currently limited to Dalton
Example 1
Formaldehyde: high symmetry C2v, low symmetry C1
internal orbitals in C2v symmetry: 1a1-7a1, 1b1-2b1, 1b2-3b2
Task: orbitals should be transformed to C1 symmetry and the internal orbitals listed above should be the first 12 ones.
Procedure:
perform the input and the calculation for the C2v symmetry
create a separate directory (e.g. ORBITALS) for the transformation
copy the mocoef_mc.sp file (or any other MO file) as mocoef.high from the MOCOEF to the ORBITALS directory
copy the WORK/soinfo.dat file as soinfo.high to the ORBITALS directory
create a DALTON input for C1 symmetry (using the same basis) in a separate directory and perform a DALTON calculation
copy the DALTON input file WORK/soinfo.dat as soinfo.low into the ORBITALS directory
create the input file transmoin in the ORBITALS directory (see below)
execute $COLUMBUS/transmo.x. The MO coefficient file in C1 symmetry can be found under the name mocoef.new in the ORBITALS directory. You can copy it as mocoef into the main directory of the C1 calculation for further use.
transmoin:
&input
motype=2
moorder= 1,1, 1,2, 1,3, 1,4, 1,5, 1,6, 1,7, 2,1, 2,2, 3,1, 3,2, 3,3,
printlevel=3
ixyz=123
&end
Note that each orbital is coded by a pair of numbers: no. of the irrep and no. within the irrep.
numbering of irreps: a1: 1, b1: 2, b2: 3, a2: 4. This numbering is defined by the AO integral program and can be seen in the file infofl in the main directory. E.g., the pair of numbers (2,1) stands for the 1b1 orbital. The sequence of orbitals given in the array moorder defines the ordering of orbitals in file mocoef.new. The variable ixyz can be used to interchange axis, which is sometimes necessary when the orientation of rotation axis differs in different symmetries. The required orientation will always be given at the beginning of the interactive input for the AO basis.
Example 2
Task: create an MOLDEN input file for orbital visualization:
copy the file WORK/soinfo.dat and the corresponding MO coefficient file, which you want to visualize, into a separate directory (file names soinfo.dat and mocoef</>)
create a transmoin file (see below)
execute $COLUMBUS/transmo.x. The MO coefficient file for MOLDEN can be found under the name molden
transmoin:
&input
motype=2
molden=1
&end
motype=2 accepts any MO coefficient file from the MOCOEF directory. motype=0 is for SCF MOs and the orbitals in file molden are ordered according to energy. motype=1 is for natural orbitals and the orbitals in file molden are ordered according to occupation numbers. In this last case a Mulliken population analysis can be performed via MOLDEN. Mulliken population analysis works only if cartesian basis functions are used and not spherical functions.
Program file name: reordermo
Input file name: reordermoin
Output file name: reordermols
To see the full documentation click here.
reorders the MOs from the mo coefficient file
Tools to convert geometry files between COLUMBUS and other formats.
| From | To | Input files | Command | Output file |
| COLUMBUS | XYZ (MOLDEN) | <geom> | $COLUMBUS/geom2molden.pl < <geom> | geom.molden |
| COLUMBUS | TURBOMOLE | geom | $COLUMBUS/col2tm | coord |
| COLUMBUS (Molec. orbitals) | MOLDEN | geom, mocoef, hermitin, daltaoin | $COLUMBUS/mocoef2molden | mocoef.molden |
| XYZ (MOLDEN) | COLUMBUS | <XYZ> | $COLUMBUS/xyz2col < <XYZ> | geom |
| TURBOMOLE | COLUMBUS | coord | $COLUMBUS/tm2col | geom |
Program file name: curve.pl
Input file name: curvein
Output file name: standard output
Analysis of data of a potential energy curve for plotting purpose. For more information click here.