Is there any subroutine or functin with the help of which I can incorporate the one center basis set for any molecule to generate the wavefunction?
Also how to generate the wavefunction from th output of Gamess or Gaussian ?
Aadhityan Arivazhagan
In Gaussian
type output=wfn in the input file (at keyword line)
Then at the end of coordinate list(in the input file) give one line space then type filename.wfn
At the end of the job you will get the wave-function file with .wfn extension...
Nikita Dhankhar
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