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- TURBOMOLE
The programme 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 programme 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 programmes, 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 programme might generated output
which cannot be read. - DISCOVER
The programme 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
The programme expects a file name in the command line preceeded by -dmol
. - PDB files
The programme 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 Dec 8 14:15:59 PST 1996