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

[Jacky LIEVIN]

Dear Hao,

You can add the following lines just after the rhf command and you will get the RHF LCAO coefficients in text file « lcao.txt » 
{matrop
load,lcao,ORB
write,lcao,lcao.txt}

best wishes

Jacky

> Le 16 mars 2018 à 00:24, Hao, Hongxia <hongxia_hao at brown.edu> a écrit :
> 
> 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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_____________________________________
Prof. Jacky Liévin
Service de Chimie Quantique et Photophysique
Université Libre de Bruxelles, CPi 160/09
50 av F.D. Roosevelt
B-1050 Bruxelles
Belgium
_____________________________________

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