Calculating the Molecular Orbitals of a Molecular State

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SUMMARY

The discussion focuses on performing ab initio calculations for a heteronuclear diatomic compound using the MRCI method in the MOLPRO quantum chemistry package. The user successfully obtained molecular states but seeks guidance on determining the molecular orbital configuration and compositions for each electronic state. They attempted to use the "print, orbitals" command before and after the CI but did not receive the expected output. Assistance is requested to interpret the output file from MOLPRO.

PREREQUISITES
  • Understanding of ab initio quantum chemistry methods, specifically MRCI.
  • Familiarity with the MOLPRO quantum chemistry package.
  • Knowledge of molecular orbital theory and electronic states.
  • Ability to interpret output files from quantum chemistry software.
NEXT STEPS
  • Research the "print, orbitals" command in MOLPRO for extracting molecular orbital information.
  • Explore the MRCI method and its implementation in MOLPRO for better understanding of electronic states.
  • Learn how to analyze output files from MOLPRO to extract relevant data on molecular orbitals.
  • Investigate additional MOLPRO commands that may assist in visualizing molecular orbital configurations.
USEFUL FOR

Chemists, quantum chemistry researchers, and students involved in computational chemistry, particularly those using MOLPRO for molecular orbital analysis.

sams
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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...
 
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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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