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 :)

Strange results with cc-pcvtz vs. aug-cc-pcvtz

  • bkwx97
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6 years 7 months ago #406 by bkwx97
Dear all,

I'm computing an all electron CCSD(T) energy with cc-pcvtz and aug-cc-pcvtz. I'm getting very strange energies. I've gotten similar results as the aug-cc-pcvtz with other programs, and other programs with the cc-pcvtz basis give a result closer to aug-cc-pcvtz.

I'm using the April 12, 2017 version compiled with intel 2015 and openmp.

The memory I'm using is overkill and it can be ran with way less.

Ecc-pcvtz= -4583.172882759474
Eaug-cc-pcvtz=-190.081261151800

basis=cc-pcvtz
calc=CCSD(T)
scftyp=RHF
mem=40000MB
scftol=10
cctol=8
charge=-1
core=0
ovirt=MP2
eps=0.9875
geom=xyz
6

C -1.1708030505 0.0784958569 0.0000000000
H -1.9777124093 -0.6733043675 0.0000000000
H -1.2763081940 0.7232314698 0.8883690097
H -1.2763081940 0.7232314698 -0.8883690097
O 0.0370131332 -0.5926235454 0.0000000000
O 1.0591571866 0.4809243702 0.0000000000

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  • kallay
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  • Mihaly Kallay
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6 years 7 months ago #407 by kallay
I cannot reproduce it, at least with another compiler version. It may be some compiler-related issue. You should try with the precompiled binaries.

Best regards,
Mihaly Kallay

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  • bkwx97
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6 years 7 months ago #408 by bkwx97
That seems to fix the issue. Also, the binary is ever so slightly faster than the version I compiled so that's a major relief for future work with it.

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