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 :)

Background Charges and dipoles

More
4 years 2 weeks ago #868 by mesterdavid
Replied by mesterdavid on topic Background Charges and dipoles
The virtual natural orbital (VNO) and natural auxiliary function (NAF) approximations are utilized in a reduced-cost calculation [J. Chem. Phys. 148, 094111 (2018)].

In the case of smaller basis sets, the VNO approach works well with the default threshold. However, the gain will be smaller than for the aug-cc-pVTZ basis set. The cutoff parameter can be controlled by the lnoepsv keyword. If required, the number of neglected VNOs can be increased with this keyword.

The NAF approach may be more problematic with the default settings. For such small basis sets without diffuse functions, the naf_cor keyword should be set to a tighter value, for example naf_cor=0.02.

For more details, please, see the redcost_exc keyword in the manual.

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

Time to create page: 0.036 seconds
Powered by Kunena Forum

MRCC Login