Previous check in was wrong. See bug in http://www.emsl.pnl.gov/docs/nwchem/nwchem-support/2004/06/0070.bug_in_4.6_ 1) backed off previos changes 2) got rid of geom_cart_set since it is not needed and it resets the list of unique atoms
Previous check in was wrong.
See bug in
http://www.emsl.pnl.gov/docs/nwchem/nwchem-support/2004/06/0070.bug_in_4.6_
1) backed off previos changes
2) got rid of geom_cart_set since it is not needed and it resets the list of unique atoms



rangsimanketkaew/NWChem