- DISCOVER
 The file names for DISCOVER files can befile_name.car,file_name.cor, orfile_name.arc. The base name is used to
construct the file namefile_name.hessian(the file with frequencies
and normal coordinates).  All necessary data are extracted from these files.
- DMOL/DSOLID/DMOL3
 The necessary data are collected from the.outmolfile.
- GAMESS
 GAMESS output files are first checked for the occurrence of the stringGAMESS. If it is found the necessary data are collected from this file.
- GAUSSIAN 9X
 Gaussian output files are first checked for the occurrence of the stringEntering Gaussian System. If it is found the necessary
data are collected from this file. To use the wave function related topics in
VIEWMOL with GAUSSIAN outputs GAUSSIAN must run withGFPRINTandIop(5/33=1)3 to print basis set and MO coefficients. Due to the vastly different
outputs created by the GAUSSIAN 9X series of programs, it is not guaranteed
that a particular output can be successfully read. The common types of output have
been tested, but non-default routes through the program might have generated
output which cannot be read.
- MOPAC/Vamp
 VIEWMOL first checks for the presence of a file with the extension.gptand the same basename as the MOPAC output file. This file is generated if
MOPAC has been run with the keywordGRAPH. If such a file is found
coordinates, basis functions, and MO coefficients are read from this file. If such
a file does not exist, coordinates are read from the MOPAC output file under
the headerCARTESIAN COORDINATES. Finally, vibrational frequencies and normal
modes are read from the MOPAC output file, if present.
- PDB files
 Only the cartesian coordinates and atomic symbols are read from this file,
the connectivity information is ignored and will be determined by VIEWMOL
itself.
- PQS
 Coordinates are read from the section identified byCoordinates (Angstroms).
Forces, the energy, vibrational frequencies, and normal modes are collected from
the corresponding sections of the output.
- TURBOMOLE
 The program reads the following data groups from thecontrolfile:
- $atoms
- $basis
- $pople
 The basis functions are read from these data groups. These data will be read
only if they are available.
- $closed shells,- $alpha shells,- $beta shells
 These data group are read to determine which molecular orbitals are occupied
by how many electrons. The data is necessary for the calculation of electron
densities.
- $coord
 The cartesian coordinates of the molecule calculated. This data group
must be available.
- $grad
 The cartesian coordinates and gradients of all previous steps of a geometry
optimization. This data group will be read only if it is available.
- $scfmo
 The symmetry labels, energies, and MO coefficients for closed shells are read
from this data group. These data will be read if they are available and if the
file contains either converged or first order molecular orbitals.
- $uhfmo_alpha
- $uhfmo_beta
 The symmetry labels, energies, and MO coefficients for open shells are read
from this data group. These data will be read if they are available and if
the file contains either converged or first order molecular orbitals.
- $symmetry
 The point group of the molecule. This data group will be read only if it is
available.
- $title
 The title of the calculation. This data group will be read only if it is
available.
- $vibrational spectrum
- $vibrational normal modes
 The results of a force constant calculation. These two data groups will be read
only if they are available.
 
Footnotes
- ... Iop(5/33=1)3
- GAUSSIAN 98 seems to have
a bug with respect to this option - no MO coefficients are printed anymore.
Use Iop(5/33=2) instead which, unfortunately, also prints the density
matrix.
Jörg-Rüdiger Hill Fri Oct 31 14:19:21 CET 2003