× 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 :)

Problem with BASIS

More
9 months 3 days ago #736 by rayxalapa
Problem with BASIS was created by rayxalapa
Hi everyone!!

I'm affraid I got a trouble with basis in version mrcc2018 and 2019, I set cc-pVDZ which is defined by default in BASIS folder, but after running appears

Basis set cc-pvdz-ri-jk not found!

Fatal error in exec integ.
Program will stop.


This is my MINP file

basis=cc-pVDZ
dft=b3lyp
scfiguess=core
mult=1

unit=bohr
geom=xyz
10

Ni 0.2770667047 0.5141603586 -0.2609918348
Ni -0.2115112515 0.1474972146 -0.4363314804
Ni -0.2150332416 0.7681987830 -0.5727551961
Ni 0.1858369434 0.3786537390 -0.8751655549

thanks in advance
Ray

Please Log in or Create an account to join the conversation.

More
9 months 3 days ago #737 by kallay
Replied by kallay on topic Problem with BASIS
Dear Ray,
it means that there is no default auxiliary basis for the Ni/cc-pVDZ basis. You can use, e.g., the def2-QZVPP-RI-JK basis for that purpose. That is, set dfbasis_scf=def2-QZVPP-RI-JK in the input.

Best regards,
Mihaly Kallay

Please Log in or Create an account to join the conversation.

Time to create page: 0.019 seconds
Powered by Kunena Forum