[molpro-user] How to generate CCSD level wfn file?

[Tatiana Korona]

Hi,

First of all, you should ask Molpro to calculate properties, otherwise the CCSD 
density is not created (first-order properties are about twice as expensive as 
the calculation of the correlation energy and therefore they are not calculated 
by default). Then you need to ask molden to save the CCSD density (not the 
Hartree-Fock one) by giving the record number where this density is stored. The 
examples for this (plus some other nontrivial examples) using mostly my program 
are given e.g. here http://tiger.chem.uw.edu.pl/staff/tania/scripts/index.html, 
if you want to use Gerald Knizia' properties program, look into the manual. The 
molden file will contain all necessary information present in the wfn file, but 
unless your program can read both molden and wfn files, you will need to rewrite 
the molden file to the wfn format (see 
https://www.researchgate.net/post/Can_I_create_WFX_file_for_QTAIM_using_Molpro).

Best wishes,

Tatiana

On Tue, 18 Apr 2017, Hao, Hongxia wrote:

> How could I generate CCSD level wfn file? Or how could I have the CCSD
> level wfn stored in the Molden file. I mean the final wfn after we
> finishing the CCSD energy calculation.  I wrote:
>
> ccsd
> put, molden, h20.molden
>
> But when I checked the molden file. I realized it contains the Hartree Fork
> wfn only, with single molecular orbital information.
>
> Thank you very much if you could lend me a hand!
>
> Sincerely
> Laura
>

Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/staff/tania/index.html
Quantum Chemistry Laboratory, University of Warsaw, Pasteura 1, PL-02-093 Warsaw, POLAND