2emet and initial wf from DFT


Clicked A Few Times
I am trying to perform a CCSD(T) calculation using DFT wfs as starting guess (since HF has too much spin contamination for the system I am interested). The system is quite large, so I need to reduce the memory footprint. I follow the suggestion in the documentation regarding 2EMET,
However, I get an error like "nwchem tce_energy invalid 2emet "
would anyone please suggest a method to reduce the memory footprint of a CCSD calculation with DFT initial wavefunctions?
-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=
Dr. O. Baris Malcioglu,
University of Liege,
Bât. B5 Physique de la matière condensée
allée du 6 Août 17
4000 Liège 1
Belgique

Gets Around
Hi Baris.

Most likely you are using unrestricted wave function as it spin contaminant.
As described in docs http://nwchemgit.github.io/index.php/Release66:TCE#2EMET_--_alternative_storage_of_two-elect... there are three algorithms permitted for UHF, you can try any of them.
Or write your input file if you have already tried to do this.

Best, Vladimir.

Gets Around


Forum >> NWChem's corner >> Running NWChem