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  • the output of build.mrcc
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MRCI with Molpro and MRCC

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2 weeks 2 days ago #738 by aannabe

Dear MRCC users and developers,
I am comparing MRCISD energies of Molpro vs MRCC for Ge 3P atomic ground state (both using Molpro interface). I must be missing something since I am getting different results. Any suggestions will be useful to address this issue. Output file is attached which has the input in the beginning. Thank you.

MCSCF: -3.66482420 Ha
MRCC: -3.68410580 Ha
Molpro: -3.72676410 Ha
Attachments:

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2 weeks 2 days ago #739 by kallay
Replied by kallay on topic MRCI with Molpro and MRCC
Please note that Molpro has internally contracted MRCI, while the MRCI in mrcc is uncontracted, so you will never get the same energy with the two programs. In addition, something is wrong with the interface as the state you get with mrcc is quartet.

Best regards,
Mihaly Kallay
The following user(s) said Thank You: aannabe

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