× 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

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Molpro w/ MRCC: KEYWD errror

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3 months 3 hours ago #1213 by rrpersaud
Good afternoon, 
I am unable to run Molrpo 2022(2020-2022) w/ MRCC 2022-3-18 binary or serial (my serial compilation steps are below). 

When running a test calculation: 
***,mrcc calculations for h2o
geometry={
o;h1,o,r;h2,o,r,h1,theta}
theta=104
r=1 ang
basis=vdz
hf
mrcc,method=ccsd

The Molpro calculation completes, but the MRCC part of the calculation does not fully run. The error file shows:

Error file:
forrtl: No such file or directory
forrtl: severe (29): file not found, unit 75, file /state/partition1/2674384/molpro.7mNv6ZCcKo/mrcc_5513947568/KEYWD

Serial compile with Intel compilers 
./build.mrcc Intel
                   MRCC installation
Intel Fortran Compiler Version 19.1
Fortran compiler:       ifort
C compiler:             icc
FC options:              -DMPI_INTEGER_MRCC=MPI_INTEGER8 -i8 -assume byterecl -DMKL -O3  -DIntel -DINT64
CC options:              -DIntel -DINT64

I am sure that MRCC is found in my PATH and Molrpo can see it (see attached). 
Any idea what I am doing wrong here?

Best,
Randy 
Attachments:

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2 months 4 weeks ago #1214 by rrpersaud
I would like to add that the "mrcc.2016-07-15.binary.tar " works fine.

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2 months 4 weeks ago #1215 by TiborGY
I can confirm that neither Molpro 2015, nor the latest Psi4 work with the 2022 release.

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2 months 4 weeks ago #1217 by ygeorgi
It seems that neither mrcc/2020 nor mrcc/2022 can be run with molpro, however on different reasons. For mrcc/2022 molpro cannot create the mrcc working directory and exits even before mrcc starts. For mrcc/2020 molpro is able to create the mrcc  working directory. However it provides an empty MINP file and mrcc exits with the "Basis set is not specified!" message.

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1 month 1 week ago #1222 by kallay
Replied by kallay on topic Molpro w/ MRCC: KEYWD errror
Dear Randy,
Thank you for pointing out this. Now this has been fixed. You will find the patches in the download area.

Best regards,
Mihaly Kallay

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