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CFOUR interface broken for new version MRCC

bbzhchq
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2 months 1 week ago #1470 by bbzhchq

CFOUR interface broken for new version MRCC was created by bbzhchq

The MRCC-CFOUR interface does not work well with the newest 2023 version of MRCC. I guss the other interfaces may have similar problems. I found that the bug is possibly due to the runit subroutine in driver.f.
lf12=.false. ! TODO resest mpi in scf in the case of F12
if(trim(string).ne.'minp') then
call getkey('calc',4,calctype,16)
lf12=dof12(calctype)
end if
The 2023 version will call getkey to reset F12 flag. It leads to a "file not found" error since there is no KEYWD file. The CFOUR interface will only generate fort.55 and fort.56.

I wonder whether it is fine if I comment out these and just always keep lf12=.false. and I will not use F12 for my applications. That could solve the problem.

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kallay
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Mihaly Kallay

2 months 1 week ago #1471 by kallay

Replied by kallay on topic CFOUR interface broken for new version MRCC

It has been fixed previously. Please download the patch for driver.f.

Best regards,
Mihaly Kallay

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bbzhchq
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2 months 1 week ago #1472 by bbzhchq

Replied by bbzhchq on topic CFOUR interface broken for new version MRCC

Great. Thank you very much!

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CFOUR interface broken for new version MRCC

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