search

chrisjsewell / PyGauss

An interactive tool for supporting the lifecycle of a computational molecular chemistry investigation
http://pygauss.readthedocs.org/
GNU General Public License v3.0
26 stars 8 forks source link

wrong homo lumo #24

Closed chrisjsewell closed 9 years ago

chrisjsewell commented 9 years ago

its the highest occupied not highest negative, doh