Calculating the Molecular Orbitals of a Molecular State

  • #1
sams
Gold Member
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Main Question or Discussion Point

I am performing ab initio calculations on a heteronuclear diatomic compound using the MRCI method on the MOLPRO quantum chemistry package. I obtained the molecular states of the compound but I was wondering how to find the molecular orbital configuration of each electronic state in addition to their associated compositions. I tried to include the "print, orbitals" before and after the CI, but I didn't get anything! Your help and support are much appreciated...
 

Answers and Replies

  • #2
TeethWhitener
Science Advisor
Gold Member
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It’s been a long time since I’ve used molpro, but I might be able to decipher the output file if it’s not too long.
 

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