How to check the wave function of a specific electronic states？

[wj]

Dear Molpro developers and users,

I use CASSCF method to calculate some excited states of nitrogen, and if I want to check the wave function of specific state, how can I achieve this? Thank you very much for your reply.

Best wishes,

WJ

[Peterson, Kirk]

I would suggest turning on orbital printing (add  print,orbitals somewhere towards the top of your input file) and print the CI coefficients by adding   natorb,,ci  in your multi directives.

 

regards,  -Kirk

 

 

From: molpr...@googlegroups.com <molpr...@googlegroups.com> on behalf of wj <wj1506...@163.com>
Date: Thursday, May 23, 2024 at 1:02 AM
To: molpr...@googlegroups.com <molpr...@googlegroups.com>
Subject: [molpro-user] How to check the wave function of a specific electronic states？

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