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Displaying 25 results for: Vladimir Posts
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Collaboration on NWChem Models on Cloud Supercomputers
Started By : JenniferCarter
6 81 Oct 12th 9:21 am
JenniferCarter
Running NWChem
MK-CCSD on Kogence isn't much faster as expected.
Started By : Vladimir
3 53 Oct 10th 9:20 am
Vladimir
Running NWChem
CCSD(T) calculation with fraction occupation numbers
Started By : Jkr
3 434 Feb 11th 9:50 pm
Xiongyan21
Running NWChem
Different symmetry group for TCE and geometry optimisation
Started By : Vladimir
2 283 Dec 29th 6:37 am
Vladimir
Running NWChem
MRCC_METHODS vs MRCC_THEORY
Started By : Vladimir
3 342 Dec 7th 3:55 pm
Edoapra
Compiling NWChem
CCSD 2emet 9 returns error
Started By : Vladimir
3 375 Dec 6th 9:57 am
Karol
Running NWChem
Docker container for nwchem.
Started By : Vladimir
2 509 Oct 28th 12:41 am
Vladimir
Running NWChem
2emet and initial wf from DFT
Started By : Obm
2 344 Sep 21st 2:58 pm
Jhammond
Running NWChem
CCSD gradients
Started By : Mbanck
7 745 May 29th 2:35 pm
Mbanck
NWChem functionality
Compiling NWChem 6.6 (ubuntu 14.04)
Started By : Vladimir
8 1815 May 12th 8:52 pm
Vladimir
Compiling NWChem
How to view the optimized geometry from Nwchem geometry optimization?
Started By : DL Lee
2 745 Oct 15th 5:17 pm
DL Lee
General Topics
Beta version of NWChem 6.6 available for download
Started By : Edoapra
4 2136 Oct 9th 7:12 pm
Edoapra
Feedback
For more than 300 electron: fixing electrons in MO
Started By : Nwchemy
2 915 Sep 23rd 9:31 am
Vladimir
General Topics
can we have pseudopotentials with atomic basis sets
Started By : Holyriver6
2 593 Sep 21st 8:11 am
Holyriver6
Running NWChem
nwmolden.F
Started By : Vladimir
2 891 Sep 8th 3:17 pm
Jhammond
NWChem functionality
Compiling mov2asc fails
Started By : Bob79
7 2574 Aug 29th 9:14 pm
Vladimir
Compiling NWChem
Rotation Entropy for non-Abelian point group sym and CC-methods.
Started By : Vladimir
5 1995 Jul 15th 9:28 pm
Vladimir
NWChem functionality
nwchem changing geometry
Started By : Rpmuller
2 774 May 2nd 8:48 am
Rpmuller
Running NWChem
density fitting in TDDFT didn't work with symmetry
Started By : Vladimir
3 1267 Apr 7th 11:35 pm
Vladimir
NWChem functionality
When memory is not enough
Started By : Vladimir
3 1732 Mar 15th 6:56 pm
Vladimir
Running NWChem
compile NWCHEM 6.5 ubuntu 14.04 ld error
Started By : Guillaume
3 2737 Mar 9th 6:46 pm
Vladimir
Compiling NWChem
mkccsd geometry optimization
Started By : Sokovyty
2 1574 Feb 12th 7:03 pm
Vladimir
NWChem functionality
Error in running MEPGS calculation
Started By : Pdpatel
4 1291 Dec 19th 12:26 pm
Pdpatel
Running NWChem
2EORB in Mk-MRCCSD
Started By : Vladimir
2 1511 Dec 7th 7:46 am
Vladimir
NWChem functionality
current right signature 0 != proper right signature
Started By : Vladimir
3 1588 Nov 14th 11:10 pm
Vladimir
Running NWChem
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