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Post Hartree-Fock HOMO-LUMO gap
Started By : Hhg
3 2255 Apr 23rd 7:41 am
Leena
NWChem functionality
problem in running a job in NWCHEM
Started By : Satvinder
2 2107 Jan 25th 12:45 pm
Bvoigt
General Topics
printing hessian with greater precision
Started By : Jrrustad
6 2112 Dec 10th 1:29 pm
Tsenf
General Topics
Electron transfer between two different conjugated molecules
Started By : Julien ide
4 4960 Oct 26th 12:21 am
St
General Topics
cphf_solve2:SCF residual greater than 1d-2: What's this mean?
Started By : Msuho
3 2380 Oct 15th 12:08 pm
Gomez77
Running NWChem
Many, MANY imaginary modes
Started By : MSiebert
2 1612 Apr 29th 7:11 am
Pdpatel
NWChem functionality
basis set with spherical/Cartesian information
Started By : Fenglai
2 2271 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 2662 Feb 15th 4:27 am
Msxtj
Compiling NWChem
Convergence problems; high difference between atomic guess and first step in scf
Started By : McBudaTea
1 1867 Feb 14th 4:32 pm
Huub
Running NWChem
String Error: zts_meps: gradient failed 0
Started By : Pdpatel
1 1582 Feb 14th 4:25 pm
Huub
Running NWChem
nbf/nmo/basis-name mismatch error in string and neb
Started By : Pdpatel
1 2087 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 1556 Feb 14th 4:06 pm
Huub
Running NWChem
Linking NWChem against Intel's MKL
Started By : DouDou
6 4811 Dec 10th 8:11 am
Jhammond
Compiling NWChem
projecting small basis onto larger one
Started By : Gpw501
8 2137 Nov 7th 9:06 am
Edoapra
Running NWChem
compile nwchem-6.3 with mkl (blas e lapack) sequential
Started By : Alfcanova
3 2537 Sep 24th 1:31 pm
Gabe
Compiling NWChem
Trouble compiling NWChem with CUDA enabled
Started By : Jwkeller
11 2932 Jul 24th 1:44 am
Lbarnes
Compiling NWChem
Question about charge difference density and transition density!
Started By : Ylniu
4 2323 Jul 23rd 8:43 am
Edoapra
Running NWChem
Running ONIOM
Started By : Mhiranya
2 1962 Jul 10th 7:04 pm
Mhiranya
QMMM
rodft, frequency calculation
Started By : Sujitha
5 1712 Jul 10th 8:53 am
Edoapra
General Topics
BSSE monomers with different multiplicity
Started By : Guillaume
2 1417 Jul 7th 6:03 am
Guillaume
Running NWChem
Convergence issues with DFT
Started By : Moretto
2 1174 Jul 3rd 12:21 am
Moretto
General Topics
NWCHEM 6.1.1 on MIC node
Started By : Hkikuchi
3 1243 Jul 2nd 1:40 pm
Hkikuchi
Compiling NWChem
Mo overlap.
Started By : Soumen
1 1303 Jul 1st 5:57 pm
Huub
NWChem functionality
Freq calculation fails
Started By : Sollebac
2 1012 Jun 27th 1:56 pm
Sollebac
Running NWChem
Error in NICS computation - hnd_giaox: geom_tag_to_element failed
Started By : Englebip
4 1224 Jun 25th 3:32 pm
Huub
Running NWChem
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