search

cc4s / vasp-interface

Patch for VASP to support Cc4s
https://manuals.cc4s.org/user-manual/
Apache License 2.0
1 stars 0 forks source link

How to generate "Mp2PairEnergies.yaml" file with LTMP2 method ? #1

Open qiuyunze opened 5 months ago

qiuyunze commented 5 months ago

Recently, I have been studying the utilization of Cc4s code interfaced with VASP for my research purposes. It has come to my attention that LTMP2 can be employed to generate a matrix of MP2 pair energies as documented in the tutorials (https://manuals.cc4s.org/user-manual/interfaces/vasp.html#org43c9824). However, despite my attempts, I encountered difficulties in practice and failed to generate the "Mp2PairEnergies.yaml" file through this vasp-interface. Consequently, I am curious if there are any missing key words or steps that might have caused this issue. Any assistance provided would be greatly appreciated.

andreasgrueneis commented 5 months ago

Unfortunately, the patch does not include the latest LTMP2 version, which writes out the Mp2PairEnergies.