Skip to main content

Questions tagged [nwchem]

For questions about the NWChem computational chemistry program.

Filter by
Sorted by
Tagged with
4 votes
0 answers

Does NWChem support RI approximations in the MP2 part of double hybrids? [closed]

I abandoned the use of M11-L and instead turned to B2PLYP for my molecule in my previous question, as M11-L seemed in fact to be very poor for my application. Since B2PLYP contains MP2, I looked up ...
Kanghun Kim's user avatar
23 votes
3 answers

What is the largest system that has been studied by the coupled cluster method?

This is parallel to the analogous question about the largest DFT calculation: What is the largest material that has been studied using density functional theory? I assume we allow high performance ...
Paulie Bao's user avatar
  • 3,973