File: tut_vibrot.rst

package info (click to toggle)
openmolcas 25.02-2
  • links: PTS, VCS
  • area: main
  • in suites: forky, sid, trixie
  • size: 170,204 kB
  • sloc: f90: 498,088; fortran: 139,779; python: 13,587; ansic: 5,745; sh: 745; javascript: 660; pascal: 460; perl: 325; makefile: 17
file content (21 lines) | stat: -rw-r--r-- 931 bytes parent folder | download | duplicates (3)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
.. index::
   single: Program; VibRot
   single: VibRot
   single: Diatomic molecules
   single: Properties; Spectroscopic

.. _TUT\:sec\:vibrot:

:program:`VIBROT` --- A Program for Vibration--Rotation on Diatomic Molecules
=============================================================================

The program :program:`VIBROT` computes vibration-rotation spectra for diatomic
molecules. As input it uses a potential curve computed pointwise by any of
the wave function programs. It does not require other input file from any
of the |molcas| programs, just its standard input file.

In the Advances Examples the reader will find an overview of the input and
output files required by :program:`VIBROT` and the different uses of the
program on the calculation of the electronic states of the :math:`C_2` molecule.
The reader is referred to :numref:`UG:sec:vibrot`
of the user's guide for a detailed description of the program.