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- TURBOMOLE
The program reads the following data groups from the control
file:
-
$atoms
-
$basis
-
$pople
The basis functions are read from these data groups. These data will be read
only if they are available. -
$closed shell
This data group is read to determine which molecular orbitals are occupied.
The data is necessary for the calculation of electron densities. Currently,
no open shell systems can be handled by VIEWMOL. -
$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 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.
- GAUSSIAN 9X
The program expects a file name in the command line preceeded by
-gauss
. The file is opened and the occurence of the string
Entering
Gaussian System
is checked. 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 with
GFPRINT
and Iop(5/33=1)
to print basis set and MO coefficients.
Due to the vastly different outputs created by the GAUSSIAN 9X series of
program, 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 generated output which cannot be read. In the current
version a lot of problems people had with Gaussian 94 outputs have been fixed. - DISCOVER
The program expects a file name in the command line preceeded by -bio
.
This file name can be file_name.car
, file_name.cor
, or
file_name.arc
. The base name is used to construct the file name
file_name.hessian
(the file with frequencies and normal coordinates).
All necessary data are extracted from these files. - DMOL/DSOLID/DMOL
The program expects a file name in the command line preceeded by -dmol
. - PDB files
The program expects a file name in the command line preceeded by -pdb
.
Only the cartesian coordinates and atomic symbols are read from this file,
the connectivity information is ignored and will be determined by VIEWMOL
itself.
Next: The Main Window
Up: Usage and Operating Modes
Previous: Usage and Operating Modes
Jörg-Rüdiger Hill
Sun Jan 25 13:37:17 PST 1998