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  • the way mrcc was invoked
  • the way build.mrcc was invoked
  • the output of build.mrcc
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  • blas/lapack versions
  • as well as gcc and glibc versions

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Latest binary does not seem to work with Molpro 2015

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3 weeks 3 hours ago #964 by TiborGY
I have tried to update MRCC to the latest binary, and something seems to have went wrong with the interface. This is what I get in the Molpro output when I try to run an open shell (ROHF) CCSDT calculation:
Core energy:            -101.99276407

 MRCC Input:
     3     0     0     0     1     0     0     1     0     0     1     0     1     0     0    10     0     0   0.000     0   16000
  ex.lev,nsing,ntrip, rest,method,dens,conver,symm, diag, CS ,spatial, HF, ndoub,nacto,nactv, tol, maxex, sacc, freq,  dboc,   mem
  2  2  2  2  2  2  2  2  2  2  1  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0
 MRCC Input end
 Variable memory released
 MRCC now being run, temporary output in /mnt/raid0/gytibor/molpro/mrcc_5071/mrcc.out
 **********************************************************************
                          MRCC program system
 **********************************************************************

                              Written by
 Mihaly Kallay, Peter R. Nagy, David Mester, Zoltan Rolik, Gyula Samu,
   Jozsef Csontos, Jozsef Csoka, P. Bernat Szabo, Laszlo Gyevi-Nagy,
    Bence Hegely, Istvan Ladjanszki, Lorant Szegedy, Bence Ladoczki,
       Klara Petrov, Mate Farkas, Pal D. Mezei, and Adam Ganyecz

        Department of Physical Chemistry and Materials Science
            Budapest University of Technology and Economics
                  Budapest P.O.Box 91, H-1521 Hungary

                              www.mrcc.hu

                    Release date: February 22, 2020

 ************************ 2020-07-19 21:10:21 *************************
 Executing minp...

 Reading input from MINP...

 Input file:



 Checking keyword combinations...


 Basis set is not specified!

 Fatal error in exec minp.
 ? Error
 ?  Fatal error in exec minp.
 ? The problem occurs in MRCC

It looks like MRCC is looking for a regular input file, instead of recognizing that its being started from Molpro. I am using Molpro 2015.1.41 (update 41).
Older versions of MRCC worked, including 2019-02-09.

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3 weeks 2 hours ago #965 by Nike
It seems it's complaining about the basis set not being specified in the MINP (which is MRCC's input file). If you calculated the integrals in MOLPRO though, I think MRCC would just need the fort.55 file and some of the things normally in MINP such as: What level of coupled cluster do you want to calculate? (i.e. it doesn't need the basis set if the fort.55 integrals were made using MOLPRO).

For a calculation like this, I personally just use MRCC stand-alone, or I make the fort.55 with the MOLPRO interface and then read it when running MRCC stand-alone. If you do need to use MOLPRO for some reason, then maybe someone here can help you. It might help if you showed your input files so that people can be sure that you didn't make any mistakes. Can you upgrade to MOLPRO 2019 or is that too expensive?

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3 weeks 2 hours ago #966 by TiborGY
I think it must have been some sort of bug, I installed all the MRCC patches, and now the calculation has started!

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