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Thread Title Replies Views Last Action Forum
For more than 300 electron: fixing electrons in MO
Started By : Nwchemy
2 914 Sep 23rd 9:31 am
Vladimir
General Topics
Constrained DFT in NWCHEM
Started By : Suoe
2 2061 Jul 29th 1:29 pm
Edoapra
General Topics
QA tests and verification for nwchem 6.5 and hess/vib modules1 2
Started By : Statics
16 6060 Jan 2nd 3:44 pm
Edoapra
Compiling NWChem
Convergence issue with smear tag
Started By : Nwchemy
7 2152 Dec 23rd 11:17 am
Edoapra
General Topics
atomic C does not converge with nolevelshifting
Started By : Nwchemy
3 1379 Dec 10th 12:31 pm
Edoapra
General Topics
single point dft energy calculation gives different energies with and without noscf tag
Started By : Nwchemy
2 1196 Nov 7th 9:36 pm
Nwchemy
General Topics
projecting small basis onto larger one
Started By : Gpw501
8 2066 Nov 7th 10:06 am
Edoapra
Running NWChem

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