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Displaying 24 results for: Vladimir Topics

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Thread Title	Replies	Views	Last Action	Forum
CCSD 2emet 9 returns error Started By : Vladimir	5	714	Feb 22nd 8:14 pm Xiongyan21	Running NWChem
MK-CCSD on Kogence isn't much faster as expected. Started By : Vladimir	3	301	Oct 10th 9:20 am Vladimir	Running NWChem
Task only to symmetrize geometry or to print numerical gradient geometries. Started By : Vladimir	0	307	Apr 18th 1:22 am Vladimir	Running NWChem
Different symmetry group for TCE and geometry optimisation Started By : Vladimir	2	547	Dec 29th 6:37 am Vladimir	Running NWChem
MRCC_METHODS vs MRCC_THEORY Started By : Vladimir	3	747	Dec 7th 3:55 pm Edoapra	Compiling NWChem
Docker container for nwchem. Started By : Vladimir	2	1091	Oct 28th 12:41 am Vladimir	Running NWChem
Compiling NWChem 6.6 (ubuntu 14.04) Started By : Vladimir	8	2410	May 12th 8:52 pm Vladimir	Compiling NWChem
VSXC DFT-functional didn't work Started By : Vladimir	1	1140	Nov 16th 8:04 am Edoapra	Running NWChem
nwmolden.F Started By : Vladimir	2	1320	Sep 8th 3:17 pm Jhammond	NWChem functionality
Rotation Entropy for non-Abelian point group sym and CC-methods. Started By : Vladimir	5	2333	Jul 15th 9:28 pm Vladimir	NWChem functionality
density fitting in TDDFT didn't work with symmetry Started By : Vladimir	3	1493	Apr 7th 11:35 pm Vladimir	NWChem functionality
biphenylacetylene failed to create z-matrix (auto-z) Started By : Vladimir	0	984	Apr 5th 6:04 am Vladimir	Running NWChem
When memory is not enough Started By : Vladimir	3	2000	Mar 15th 6:56 pm Vladimir	Running NWChem
Does the NWCHEM support 'Hybrid coupled cluster methods based on the split virtual orbitals'? Started By : Vladimir	0	1730	Dec 28th 2:06 am Vladimir	NWChem functionality
2EORB in Mk-MRCCSD Started By : Vladimir	2	1646	Dec 7th 7:46 am Vladimir	NWChem functionality
current right signature 0 != proper right signature Started By : Vladimir	3	1831	Nov 14th 11:10 pm Vladimir	Running NWChem
Basis Set Database in HDF5 format Started By : Vladimir	0	2023	Nov 4th 9:23 am Vladimir	General BSE Topics
cdetci_profprint=.true. (default) Started By : Vladimir	0	1215	Oct 18th 8:40 am Vladimir	Running NWChem
Incomplete EXTRA_LIBS for LINUX64 target Started By : Vladimir	3	1482	Aug 30th 11:25 pm Vladimir	Running NWChem
armci_malloc:malloc 1 failed Started By : Vladimir	7	2687	Jun 5th 6:10 pm Vladimir	Running NWChem
tce_c2_offs: MA problem Started By : Vladimir	3	1695	May 21st 6:11 am Vladimir	Running NWChem
initial orbital guess for MCSCF in NEB calculation Started By : Vladimir	0	1399	Jun 21st 7:12 pm Vladimir	NWChem functionality
nwchem 6.3 NEB calculation with midpoint Started By : Vladimir	2	2025	Jun 19th 7:50 am Vladimir	Running NWChem
MP2 Correlation energy too big Started By : Vladimir	2	1920	Jun 7th 12:15 am Jhammond	Running NWChem

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