General Topics

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Announcement's Replies Views Last Action
Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 40 Dec 14th 1:51 pm
Edoapra
Bug in Raman code
Started By : Sean
0 2070 Feb 2nd 5:45 pm
Sean
NWChem 6.6: bug in geometry optimization
Started By : Edoapra
5 2192 Jan 28th 1:50 pm
Edoapra

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Thread Title Replies Views Last Action
Overlap and Hamiltonian Matrix
Started By : Ph1130835
2 726 Jun 10th 3:35 am
Ph1130835
Density matrix and properties of specific excited state in TDDFT.
Started By : Y.t.azar
3 1031 Jun 6th 9:48 am
Sean
Forum error: "The specified URL cannot be found "
Started By : Liviu
2 2915 Jun 4th 10:56 pm
Liviu
Crashes: linearly dependent basis set
Started By : Btam125
2 973 Jun 2nd 9:10 am
Btam125
Molecules breaking during geometry scan
Started By : Mkelley
0 580 May 28th 9:50 am
Mkelley
The program automatically added hydrogens when using symmetry
Started By : Auybv
5 1120 May 26th 11:51 am
Edoapra
bug after r26901: rotational entropy missing from output
Started By : Mernst
1 832 May 26th 9:11 am
Edoapra
electrostatic potential in the array of points
Started By : P99
1 800 May 21st 7:13 am
P99
Partial charges on the atom
Started By : Btam125
9 1059 May 18th 9:52 am
Sean
String error always at the nbead 13: 'movecs_converged: error reading file'
Started By : Pdpatel
8 1298 May 12th 12:05 pm
Pdpatel
Non Relativistic LANL2DZ
Started By : Hde
0 796 May 11th 3:45 am
Hde
Becke charges
Started By : Payal.parmar
1 885 May 7th 10:17 am
Pdpatel
2D surface (slab) geometry calculation example
Started By : Tholme
0 811 May 3rd 5:33 pm
Tholme
Nwpw band dplot
Started By : Btam125
0 572 Apr 27th 3:52 am
Btam125
SODFT ZORA
Started By : Mef362
2 1847 Apr 22nd 11:09 am
Erikm
Dplot DGEMM parameter error
Started By : Btam125
2 912 Apr 15th 2:06 am
Btam125
ARMCI DASSERT fail
Started By : Btam125
4 971 Apr 15th 2:01 am
Btam125
RT-TDDFT restart
Started By : Extremis
2 852 Apr 13th 3:02 pm
Extremis
.cube Files (Output for Dplot)
Started By : J.Yevlig
10 2842 Apr 3rd 8:21 am
Sean
ccCA Energies
Started By : Skirkby
0 771 Apr 1st 2:05 pm
Skirkby
Slow frequency calculation
Started By : Jwkeller
2 1405 Apr 1st 10:32 am
Mernst
Error during dplot calculations
Started By : Aniruddha
1 861 Mar 30th 8:27 am
Edoapra
Calculate Properties Only from a Previously Converged Set of Existing Files
Started By : Rossi
1 676 Mar 25th 9:47 am
Edoapra
String restart error
Started By : Pdpatel
0 788 Mar 20th 12:58 pm
Pdpatel
DFTB-D in nwchem
Started By : Lmyiop
2 3229 Mar 16th 2:14 am
Iresh

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