| 9:35:17 AM PST - Wed, Dec 10th 2014 |
|
Quote:Bert Sep 6th 4:43 pmSven,
This was my mistake. Response properties in TCE are only available for CCSD, CCSD(T), and CCSDT.
As to why the CCSD(T) is further away from experiment then MP2, this might be geometry dependent. Have you tried optimizing at the CCSD(T) level and to get the dipole moment there.
Bert
TCE response properties are available in the public version of NWChem for CCSD and CCSDT only.
Strictly speaking, CCSD(T) doesn't have a response function. The code corresponding to our paper [1] isn't released, not the least because that method requires great care to be used properly.
MP2 properties beyond first-order are available in Dalton and CFOUR, among others. Personally, I think the accuracy of CCSD is worth the computational effort for response properties.
Best,
Jeff
|