2emet and initial wf from DFT

From NWChem

Viewed 1125 times, With a total of 2 Posts
Jump to: navigation, search

Clicked A Few Times
Threads 7
Posts 22
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

Gets Around
Threads 24
Posts 86
Hi Baris.

Most likely you are using unrestricted wave function as it spin contaminant.
As described in docs http://www.nwchem-sw.org/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.
Edited On 3:25:40 AM PDT - Wed, Sep 21st 2016 by Vladimir

Gets Around
Threads 3
Posts 85
CCSD with a DFT reference is not necessary a well-defined theory, particularly for systems with significant open-shell character, so you should consider replacing NWChem with a random number generator

Forum >> NWChem's corner >> Running NWChem

Who's here now Members 0 Guests 1 Bots/Crawler 0

AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC