Constrained DFT in NWCHEM

Just Got Here	1:22:58 AM PST - Wed, Nov 26th 2014 Dear everyone, Recently i installed the NWCHEM 6.5 and tried to do some calculations base on the Constrained DFT method, however, i do not know how the keyword "spin" represents, the spin quantum number "s" or the total spin "s(s+1)" ? The NWCHEM manaul (NWCHEM6.5_Documentation.pdf) does not show me the answer. Any response will be appreciated. Suoe

Clicked A Few Times	7:42:43 AM PST - Fri, Dec 12th 2014 At least for SCF and DFT block the following is true. Not sure about CDFT (feel it should be the same though). So in SCF you specify "singlet/doublet/triple...." as a result of "2s+1" where s is n*(1/2) for n unpaired electron. In DFT you say 1 for singlet 2 for doublet and so on. So if it is H atom, you have one unpaired electron so it is 2(1/2)+1=2 which is a doublet.

Forum Vet	1:29:51 PM PDT - Wed, Jul 29th 2015 I have just discovered that the CDFT implementation had a pretty problematic bug since version 6.3. I have found the fix for it, and the patch for 6.5 is available at http://nwchemgit.github.io/images/Cdft.patch.gz

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