2EORB in Mk-MRCCSD

Gets Around

2:31:52 AM PST - Sun, Dec 7th 2014
Dear NWCHEM developers. I have found that in the method Mk-MRCCSD is not possible to use the option 2EORB. Are there any plans to implement such possibility in the next versions, but if not then how to reduce the amount of memory required for Mk-MRCCSD calculations in large bases. thanks in advance. Vladimir

Forum Vet

5:53:04 AM PST - Sun, Dec 7th 2014
MRCC can be carried out in a trial run of the reference-level-parallelism.

Gets Around

7:46:31 AM PST - Sun, Dec 7th 2014
AO-to-MO ERI 4-index transformation?