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MCM formats

Other (non-Gvib) utilities


Transfer molecular tensors from one geometry to another.
  1. Create SMALL.X, SMALL.FC, SMALL.TEN and SMALL.TTT from the source molecule.
  2. Create BIG.X from the target molecule.
  3. Create CCT.INP and run cctn:
export NEWHOME=/home/bour/New
 Transfer of Molecular Tensors in Cartesian Coordinates
           By Petr Bour, Prague 1994-2001
               INPUT FILES:
      Target:    BIG.X(YZ) coordinates
                 BIG. FC   force field
                 BIG.TEN   APT and AAT tensors
                 BIG.TTT   ROA tensors
      Source:    SMALL.X(YZ) coordinates
                 SMALL. FC  force field
                 SMALL.TEN  APTs and AATs
                 SMALL.TTT  ROA tensors
                 (or named .x,.fc, .ten and .ttt)
     Options:    CCT.INP  atom assignment
                 FILE.X(YZ)  same as BIG.XYZ
                 FILE. FC  improved BIG.FC
                 FILE.TEN  improved BIG.TEN
                 FILE.TTT  improved BIG.TTT
                 CCT.OUT   control list
File BIG.FC not found, constants set to zero
 Force field found,
        17 atoms
 17 atoms
  Dipole derivatives read - in
  VCD parameters read in ...
 DOG used
  AAT shifted to atomic origin
File BIG.TEN not found, constants set to zero
File BIG.TTT not found, tensors set to zero
  Transferring the tensors ...
 1. atom of  17
  File FILE.FC written
  AAT shifted back to laboratory system
  FILE.TEN written ...
  File FILE.TTT written
  File FILE.X written
  Program finished OK.

Alternatively, use the transfer-all-props utility with gvib to transfer the properties and calculate the harmonic intensities.

export GVIB_HOME=/path-to-gvib/gvib_home
. ${GVIB_HOME}/set-gvib-paths
transfer-all-props -c ordering.txt -s g03source.out.gz -t g03target.out.gz -o dir -a roa-gvib


Extract molecular geometry from gaussian output. The program is interactive. In the following example, the Z-matrix orientation was requested:
export NEWHOME=/home/bour/New
  Full filename of the Gaussian output:
  Use the Z-matrix or standard orientation (Z/S) ?
                          Input orientat   1
  File FILE.XYZ written
  File FILE.X written
 17 atoms

Alternatively, use the get-gauss-field utility:
export GVIB_HOME=/path-to-gvib/gvib_home
. ${GVIB_HOME}/set-gvib-paths
get-gauss-field --mcm -g gaussian.out.gz > FILE.X


Extracts tensors from gaussian output file. If the geometry in summary is preceeded by "%%", also geometry will be extracted.
export NEWHOME=/home/bour/New
  How many atoms ?
  Geometry looked for after string %% (only for G94)
  Filename ?
  Geometry found
  X written into FILE.XYZ
  X written into FILE.X
  Atomic polar tensor found
  Dipole derivatives written into FILE.TEN
  Polarization Derivatives found
  ALPHA written into FILE.TTT
  Atomic axial tensor found
  Dipole derivatives written into FILE.TEN
  AAT written into FILE.TEN
  G-tensor Derivatives found
  GTENS written into FILE.TTT
  A-tensor Derivatives found
  ATENS written into FILE.TTT
  Second derivatives found
  FF written into FILE.FC

Alternatively, use the get-gauss-field utility. Do not edit the output file in this case, the geometry will be extracted without the percent characters '%%':
export GVIB_HOME=/path-to-gvib/gvib_home
. ${GVIB_HOME}/set-gvib-paths
get-gauss-field --mcm -i gaussian.out.gz > FILE.X
get-gauss-field --mcm -f ff gaussian.out.gz > FILE.FC
get-gauss-field --mcm -f ten gaussian.out.gz > FILE.TEN
get-gauss-field --mcm -f ttt gaussian.out.gz > FILE.TTT

See also the description of the used file formats: .TEN, .TTT