Posted by J.J on October 31, 2014 at 01:00:27:
In Reply to: Re: write a molden file for caspt2 or mrci calculation posted by Valera on November 04, 2013 at 14:31:18:
Only you have to link the *.Pt2Orb file with the INPORB
for a RASSCF calculation, for example
>COPY /PATH/TO/FILE/file.Pt2Orb INPORB
&RASSCF
ITERations=0,0
Has to be a RASSCF calculation, because in SCF the occupation
numbers are automatically set to 2. If you wanna generate the
wfn file from the orbital files of a CASPT2, MRCI or CASSCF
calculations you can use the program MOLDEN2AIM written by
Wenli Zou's.
http://people.smu.edu/wzou/program
or you can write a script in perl that do that.