[molpro-user] Triplet Phi States
MEYER EDMUND RICHARD
meyere at quantum.colorado.edu
Thu Jun 9 23:08:26 BST 2005
I am trying to construct triplet phi (as well as quintet phi) states in
MOLPRO for PtH+ potential energy curves. Making a triplet phi combines
one d electron and one p electron. So, how do I define that wavefunction?
Is it just wf,e#,2,2; for the p and another wf,e#,4,2; for the d?
Is it possible even though there is no f-basis set for Pt? Thank you for
your time and patience and have a nice day.
JILA/Univ. CO, Boulder
More information about the Molpro-user