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Displaying 25 results for: Huub Posts

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Thread Title	Replies	Views	Last Action	Forum
Post Hartree-Fock HOMO-LUMO gap Started By : Hhg	3	2341	Apr 23rd 7:41 am Leena	NWChem functionality
problem in running a job in NWCHEM Started By : Satvinder	2	2173	Jan 25th 12:45 pm Bvoigt	General Topics
printing hessian with greater precision Started By : Jrrustad	6	2170	Dec 10th 1:29 pm Tsenf	General Topics
Electron transfer between two different conjugated molecules Started By : Julien ide	4	5504	Oct 26th 12:21 am St	General Topics
cphf_solve2:SCF residual greater than 1d-2: What's this mean? Started By : Msuho	3	2427	Oct 15th 12:08 pm Gomez77	Running NWChem
Many, MANY imaginary modes Started By : MSiebert	2	1663	Apr 29th 7:11 am Pdpatel	NWChem functionality
basis set with spherical/Cartesian information Started By : Fenglai	2	2318	Feb 25th 3:47 am Ahmad.ziaee	General BSE Topics
Nwchem-src-2014-01-28: ARMCI_NETWORK=SOCKETS no longer supported? Started By : Marcindulak	2	2731	Feb 15th 4:27 am Msxtj	Compiling NWChem
Convergence problems; high difference between atomic guess and first step in scf Started By : McBudaTea	1	1951	Feb 14th 4:32 pm Huub	Running NWChem
String Error: zts_meps: gradient failed 0 Started By : Pdpatel	1	1631	Feb 14th 4:25 pm Huub	Running NWChem
nbf/nmo/basis-name mismatch error in string and neb Started By : Pdpatel	1	2144	Feb 14th 4:16 pm Huub	Running NWChem
"0:geom_input:center is neither atom nor bq:Received an Error in Communication" error message Started By : Tatireddy	1	1585	Feb 14th 4:06 pm Huub	Running NWChem
Linking NWChem against Intel's MKL Started By : DouDou	6	4883	Dec 10th 8:11 am Jhammond	Compiling NWChem
projecting small basis onto larger one Started By : Gpw501	8	2187	Nov 7th 9:06 am Edoapra	Running NWChem
compile nwchem-6.3 with mkl (blas e lapack) sequential Started By : Alfcanova	3	2582	Sep 24th 1:31 pm Gabe	Compiling NWChem
Trouble compiling NWChem with CUDA enabled Started By : Jwkeller	11	2973	Jul 24th 1:44 am Lbarnes	Compiling NWChem
Question about charge difference density and transition density! Started By : Ylniu	4	2368	Jul 23rd 8:43 am Edoapra	Running NWChem
Running ONIOM Started By : Mhiranya	2	2031	Jul 10th 7:04 pm Mhiranya	QMMM
rodft, frequency calculation Started By : Sujitha	5	1780	Jul 10th 8:53 am Edoapra	General Topics
BSSE monomers with different multiplicity Started By : Guillaume	2	1446	Jul 7th 6:03 am Guillaume	Running NWChem
Convergence issues with DFT Started By : Moretto	2	1199	Jul 3rd 12:21 am Moretto	General Topics
NWCHEM 6.1.1 on MIC node Started By : Hkikuchi	3	1283	Jul 2nd 1:40 pm Hkikuchi	Compiling NWChem
Mo overlap. Started By : Soumen	1	1367	Jul 1st 5:57 pm Huub	NWChem functionality
Freq calculation fails Started By : Sollebac	2	1044	Jun 27th 1:56 pm Sollebac	Running NWChem
Error in NICS computation - hnd_giaox: geom_tag_to_element failed Started By : Englebip	4	1248	Jun 25th 3:32 pm Huub	Running NWChem
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