If you have problems during the execution of MRCC, please attach the output with an adequate description of your case as well as the followings:

the way mrcc was invoked
the way build.mrcc was invoked
the output of build.mrcc
compiler version (for example: ifort -V, gfortran -v)
blas/lapack versions
as well as gcc and glibc versions

This information really helps us during troubleshooting

MRCI with Molpro and MRCC

aannabe
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5 years 2 months ago #738 by aannabe

MRCI with Molpro and MRCC was created 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:

mrci.txt

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kallay
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Mihaly Kallay

5 years 2 months 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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MRCI with Molpro and MRCC

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