moments

NAME

moments - batch execution of transci on multiple symmetries and roots.

SYNOPSIS

moments number_of_roots list_of_symmetries

DESCRIPTION

For each nonredundant pair of symmetries execute the COLUMBUS transition moment program, transci, for each nonredundant pair of roots. In addition to the files moints and cisrtif , required by transci, this script creates symbolic links from the files cidrtfl.sym , civfl.sym , and civout.sym for each sym in the list_of_symmetries. Each individual transci output file, trncils , is renamed to trncils.first_sym.root_m.second_sym.root_n . The transci execution command is ` transci.x `.

EXAMPLE

moments 3 au b1u b2u

Assuming the files moints , cisrtif , cidrtfl.au, cidrtfl.b1u, cidrtfl.b2u, civfl.au, civfl.b1u, civfl.b2u, civout.au, civout.b1u, and civout.b2u exist, and that transci.x executes the proper program then the following transition moments will be calculated: au root 1 with au root 1, au root 1 with au root 2, au root 1 with au root 3, au root 2 with au root 2, au root 2 with au root 3, au root 3 with au root 3, au root 1 with b1u root 1, au root 1 with b1u root 2, au root 1 with b1u root 3, au root 2 with b1u root 1, au root 2 with b1u root 2, au root 2 with b1u root 3, au root 3 with b1u root 1, au root 3 with b1u root 2, au root 3 with b1u root 3, au root 1 with b2u root 1, au root 1 with b2u root 2, au root 1 with b2u root 3, au root 2 with b2u root 1, au root 2 with b2u root 2, au root 2 with b2u root 3, au root 3 with b2u root 1, au root 3 with b2u root 2, au root 3 with b2u root 3, b1u root 1 with b1u root 1, b1u root 1 with b1u root 2, b1u root 1 with b1u root 3, b1u root 2 with b1u root 2, b1u root 2 with b1u root 3, b1u root 3 with b1u root 3, b1u root 1 with b2u root 1, b1u root 1 with b2u root 2, b1u root 1 with b2u root 3, b1u root 2 with b2u root 1, b1u root 2 with b2u root 2, b1u root 2 with b2u root 3, b1u root 3 with b2u root 1, b1u root 3 with b2u root 2, b1u root 3 with b2u root 3, b2u root 1 with b2u root 1, b2u root 1 with b2u root 2, b2u root 1 with b2u root 3, b2u root 2 with b2u root 2, b2u root 2 with b2u root 3, b2u root 3 with b2u root 3,

The output files created will be trncils.au.root1.au.root1 , trncils.au.root1.au.root2 , etc., through trncils.b2u.root3.b2u.root3 .

FILES

cidrtfl1
temporary symbolic link to cidrtfl.sym .

cidrtfl2
temporary symbolic link to cidrtfl.sym .

cidrtfl.sym
the DRT files for each sym in the list of symmetries.

cisrtif
the sort-specific information file.

civfl1
temporary symbolic link to civfl.sym .

civfl2
temporary symbolic link to civfl.sym .

civfl.sym
the CI vector files for each sym in the list of symmetries.

civout1
temporary symbolic link to civout.sym .

civout2
temporary symbolic link to civout.sym .

civout.sym
the CI vector header information files for each sym in the list of symmetries.

moints
the MO integral file.

transci.x
the COLUMBUS transition moment program.

trnciin
the transition moment program input temporary file.

trncils
the transition moment program output temporary file.

.

PREREQUISITES

This script requires the strict module.

COREQUISITES

None.

OSNAMES

Any.

SCRIPT CATEGORIES

CPAN/Unknown Science/Quantum Chemistry

SEE ALSO

COLUMBUS (http://www.itc.univie.ac.at/~hans/Columbus/columbus.html)

AUTHOR

Scott Brozell <brozell.1@osu.edu>

HISTORY

Based on runtranmom.perl and runmmom.perl from Spiridoula Matsika.

COPYRIGHT

Copyright (c) 2000 Scott Brozell. All rights reserved. This program is free software; you can redistribute it and/or modify it under the same terms as Perl itself.

DISCLAIMER

This software is distributed in the hope that it will be useful, but is provided ``AS IS'' WITHOUT WARRANTY OF ANY KIND, either expressed or implied, INCLUDING, without limitation, the implied warranties of MERCHANTABILITY and FITNESS FOR A PARTICULAR PURPOSE.

The ENTIRE RISK as to the quality and performance of the software IS WITH YOU (the holder of the software). Should the software prove defective, YOU ASSUME THE COST OF ALL NECESSARY SERVICING, REPAIR OR CORRECTION.

IN NO EVENT WILL ANY COPYRIGHT HOLDER OR ANY OTHER PARTY WHO MAY CREATE, MODIFY, OR DISTRIBUTE THE SOFTWARE BE LIABLE OR RESPONSIBLE TO YOU OR TO ANY OTHER ENTITY FOR ANY KIND OF DAMAGES (no matter how awful - not even if they arise from known or unknown flaws in the software).