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

Run MRCC within Molpro 2024.3

LucasBao
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2 weeks 3 days ago #1508 by LucasBao

Run MRCC within Molpro 2024.3 was created by LucasBao

Dear officer,

I have trouble running MRCC within Molpro 2024.3. The MRCC version is the binary version of mrcc.2024-12-31.binary.tar, and the Molpro is the latest version (also, the binary file provided directly by Molpro).

Under /Molpro2024.3/molpro_2024.3/bin/, I have indeed both molpro and mrcc binaries.

And I have tested the molpro executable with the Molpro input without involving the MRCC components, and it ran fine. When I added the MRCC part, the molpro cannot locate MRCC even if both mrcc and molpro are located under the same /bin directory. The error message given by molpro output is "MRCC not available? The problem occurs in mrcc_intface".

Thank you for your support!

Best,

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kallay
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Mihaly Kallay

2 weeks 3 days ago #1509 by kallay

Replied by kallay on topic Run MRCC within Molpro 2024.3

Is that bin directory added to your PATH environmental variable?
Can you run MRCC without Molpro? That is, what happens if you simply try to run dmrcc?

Best regards,
Mihaly Kallay

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LucasBao
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2 weeks 2 days ago #1510 by LucasBao

Replied by LucasBao on topic Run MRCC within Molpro 2024.3

Thanks! I set my .bashrc now and MRCC runs fine within molpro.

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kipeters
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1 week 4 days ago - 1 week 4 days ago #1515 by kipeters

Replied by kipeters on topic Run MRCC within Molpro 2024.3

Just make sure that dmrcc is in your path.

regards, -Kirk

sorry, didn't see this was already resolved

Last edit: 1 week 4 days ago by kipeters.

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