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bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
Started By : Edoapra
0 6143 Jun 7th 3:53 pm
Edoapra
Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 8366 Dec 14th 1:51 pm
Edoapra

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Thread Title Replies Views Last Action
Crashes: linearly dependent basis set
Started By : Btam125
2 1529 Jun 2nd 9:10 am
Btam125
Molecules breaking during geometry scan
Started By : Mkelley
0 917 May 28th 9:50 am
Mkelley
The program automatically added hydrogens when using symmetry
Started By : Auybv
5 1905 May 26th 11:51 am
Edoapra
bug after r26901: rotational entropy missing from output
Started By : Mernst
1 1406 May 26th 9:11 am
Edoapra
electrostatic potential in the array of points
Started By : P99
1 1384 May 21st 7:13 am
P99
Partial charges on the atom
Started By : Btam125
9 1999 May 18th 9:52 am
Sean
String error always at the nbead 13: 'movecs_converged: error reading file'
Started By : Pdpatel
8 1956 May 12th 12:05 pm
Pdpatel
Non Relativistic LANL2DZ
Started By : Hde
0 1409 May 11th 3:45 am
Hde
Becke charges
Started By : Payal.parmar
1 1290 May 7th 10:17 am
Pdpatel
2D surface (slab) geometry calculation example
Started By : Tholme
0 1310 May 3rd 5:33 pm
Tholme
Nwpw band dplot
Started By : Btam125
0 937 Apr 27th 3:52 am
Btam125
SODFT ZORA
Started By : Mef362
2 2425 Apr 22nd 11:09 am
Erikm
Dplot DGEMM parameter error
Started By : Btam125
2 1269 Apr 15th 2:06 am
Btam125
ARMCI DASSERT fail
Started By : Btam125
4 1692 Apr 15th 2:01 am
Btam125
RT-TDDFT restart
Started By : Extremis
2 1390 Apr 13th 3:02 pm
Extremis
.cube Files (Output for Dplot)
Started By : J.Yevlig
10 3610 Apr 3rd 8:21 am
Sean
ccCA Energies
Started By : Skirkby
0 1209 Apr 1st 2:05 pm
Skirkby
Slow frequency calculation
Started By : Jwkeller
2 2767 Apr 1st 10:32 am
Mernst
Error during dplot calculations
Started By : Aniruddha
1 1340 Mar 30th 8:27 am
Edoapra
Calculate Properties Only from a Previously Converged Set of Existing Files
Started By : Rossi
1 1156 Mar 25th 9:47 am
Edoapra
String restart error
Started By : Pdpatel
0 1092 Mar 20th 12:58 pm
Pdpatel
DFTB-D in nwchem
Started By : Lmyiop
2 3954 Mar 16th 2:14 am
Iresh
Single uranium atom simulation using SARC-ZORA basis
Started By : Alexxx
0 1715 Mar 15th 12:04 pm
Alexxx
compilation issue: Nwchem-dev.revision26871-src.2015-02-24.tar
Started By : Anup9802
2 2056 Mar 10th 1:05 pm
Anup9802
Output wavefunction to cubefiles
Started By : Jes060
2 1891 Mar 9th 8:02 pm
Jes060

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