[molpro-user] Convert Hartree-Fock wavefunction file to csv/txt file?

Hao, Hongxia hongxia_hao at brown.edu
Fri Mar 16 00:24:13 CET 2018


Dear users,

I want to use the Hartree-Fock(HF) wavefunction generated from Molpro. What
I did is in the following, and it generates the .wf file for me. I assume
this is the way how to write the final HF wavefunctions in file. Am I
correct? If yes, how could we transfer this .wf file to some .txt file then
we can read it?

Thanks!
Hongxia

file,2,B2_energy.wf,new;
gprint,basis
gprint,orbital
gprint,civector


basis, midi
    r2=                  1.64815824 ANG
symmetry,nosym
geometry={
B
B, 1, r2
}


SET,CORE=0
SET,CHARGE=0

{rhf
ORBPRINT,6}
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