Subject: Specification of alpha and beta orbitals for g98 cube files?

From: "Peter W. Thulstrup" <[email-masked]>
Date: Wed, 28 Mar 2001 16:13:31 +0000

Dear computational chemists!

I am using gaussian 98 and would like visualize molecular orbitals with
gOpenMol. In order to do this I first make a formated checkpoint file,
whereafter I use cubegen to create cube files for each of the orbitals I
want to display. 

A generic input for molecular orbital number 20 for cubegen could be:

prompt:/cubegen 0 mo=20 molecule.fchk molecule_mo20.cube 40 h

As I am doing calculations on open shell species, I would like to
specify to cubegen, not only an orbital number, but also if it is an
alpha or beta orbital. The input line above gives alpha orbital no. 20.
Does the numbering of the beta orbitals simply start numerically after
all occupied and virtual alpha orbitals? 

If anybody can help or maybe send me an example of an input-line that
works for this purpose I will be very appreciative,

Peter
 
Peter W. Thulstrup
Chemistry Department / Royal Veterinary and Agricultural University
Thorvaldsensvej 40 / DK-1871 Frederiksberg C / Denmark
E-mail: [email-masked] / Phone: +45 35282401 / Fax: +45 35282398
http://www.kemi.kvl.dk