[molpro-user] One-electron expectation values
bprascher at yahoo.com
Mon Feb 12 03:22:44 GMT 2007
Is it possible to compute one-electron operators for
the individual orbitals instead of for the
wavefunction as a whole? I want to get <r> and <r**2>
for orbitals like an atomic 1s, 2s, etc. and all I see
is where Molpro will print out the <r> for the
complete atomic wavefunction. Any suggestions?
Reply to bprascher at yahoo.com
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