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Post Hartree-Fock HOMO-LUMO gap
Started By : Hhg
3 2168 Apr 23rd 8:41 am
Leena
NWChem functionality
problem in running a job in NWCHEM
Started By : Satvinder
2 1997 Jan 25th 1:45 pm
Bvoigt
General Topics
printing hessian with greater precision
Started By : Jrrustad
6 2043 Dec 10th 2:29 pm
Tsenf
General Topics
Electron transfer between two different conjugated molecules
Started By : Julien ide
4 4336 Oct 26th 1:21 am
St
General Topics
cphf_solve2:SCF residual greater than 1d-2: What's this mean?
Started By : Msuho
3 2333 Oct 15th 1:08 pm
Gomez77
Running NWChem
Many, MANY imaginary modes
Started By : MSiebert
2 1563 Apr 29th 8:11 am
Pdpatel
NWChem functionality
basis set with spherical/Cartesian information
Started By : Fenglai
2 2222 Feb 25th 4:47 am
Ahmad.ziaee
General BSE Topics
Nwchem-src-2014-01-28: ARMCI_NETWORK=SOCKETS no longer supported?
Started By : Marcindulak
2 2581 Feb 15th 5:27 am
Msxtj
Compiling NWChem
Convergence problems; high difference between atomic guess and first step in scf
Started By : McBudaTea
1 1808 Feb 14th 5:32 pm
Huub
Running NWChem
String Error: zts_meps: gradient failed 0
Started By : Pdpatel
1 1517 Feb 14th 5:25 pm
Huub
Running NWChem
nbf/nmo/basis-name mismatch error in string and neb
Started By : Pdpatel
1 2036 Feb 14th 5:16 pm
Huub
Running NWChem
"0:geom_input:center is neither atom nor bq:Received an Error in Communication" error message
Started By : Tatireddy
1 1515 Feb 14th 5:06 pm
Huub
Running NWChem
Linking NWChem against Intel's MKL
Started By : DouDou
6 4701 Dec 10th 9:11 am
Jhammond
Compiling NWChem
projecting small basis onto larger one
Started By : Gpw501
8 2069 Nov 7th 10:06 am
Edoapra
Running NWChem
compile nwchem-6.3 with mkl (blas e lapack) sequential
Started By : Alfcanova
3 2496 Sep 24th 2:31 pm
Gabe
Compiling NWChem
Trouble compiling NWChem with CUDA enabled
Started By : Jwkeller
11 2876 Jul 24th 2:44 am
Lbarnes
Compiling NWChem
Question about charge difference density and transition density!
Started By : Ylniu
4 2228 Jul 23rd 9:43 am
Edoapra
Running NWChem
Running ONIOM
Started By : Mhiranya
2 1915 Jul 10th 8:04 pm
Mhiranya
QMMM
rodft, frequency calculation
Started By : Sujitha
5 1622 Jul 10th 9:53 am
Edoapra
General Topics
BSSE monomers with different multiplicity
Started By : Guillaume
2 1375 Jul 7th 7:03 am
Guillaume
Running NWChem
Convergence issues with DFT
Started By : Moretto
2 1139 Jul 3rd 1:21 am
Moretto
General Topics
NWCHEM 6.1.1 on MIC node
Started By : Hkikuchi
3 1207 Jul 2nd 2:40 pm
Hkikuchi
Compiling NWChem
Mo overlap.
Started By : Soumen
1 1242 Jul 1st 6:57 pm
Huub
NWChem functionality
Freq calculation fails
Started By : Sollebac
2 987 Jun 27th 2:56 pm
Sollebac
Running NWChem
Error in NICS computation - hnd_giaox: geom_tag_to_element failed
Started By : Englebip
4 1188 Jun 25th 4:32 pm
Huub
Running NWChem
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