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Can a Molpro HF/CASSCF be used to start MRCC EOM?

  • rayultine
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6 years 4 months ago #618 by rayultine
Replied by rayultine on topic Can a Molpro HF/CASSCF be used to start MRCC EOM?
Mihály,
Got it. If one were to modify Molpro to print HF dipole integrals, what fort file(s) would need to be created and what would their format need to be?

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  • kallay
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6 years 4 months ago #619 by kallay
Replied by kallay on topic Can a Molpro HF/CASSCF be used to start MRCC EOM?
The dipole integrals should be written to the end of the fort.55 file. To see the format just run a transition moment calculation for some small molecule end edit the fort.55 file.
Best regards,
Mihaly Kallay

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