General Topics

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Announcement's Replies Views Last Action
Bug in Raman code
Started By : Sean
0 1905 Feb 2nd 6:45 pm
Sean
NWChem 6.6: bug in geometry optimization
Started By : Edoapra
0 1971 Jan 28th 2:50 pm
Edoapra
Sticky: NWChem 6.6 available for download
Started By : Edoapra
0 5474 Oct 20th 4:12 pm
Edoapra

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Thread Title Replies Views Last Action
electrostatic potential in the array of points
Started By : P99
1 743 May 21st 8:13 am
P99
Partial charges on the atom
Started By : Btam125
9 993 May 18th 10:52 am
Sean
String error always at the nbead 13: 'movecs_converged: error reading file'
Started By : Pdpatel
8 1227 May 12th 1:05 pm
Pdpatel
Non Relativistic LANL2DZ
Started By : Hde
0 707 May 11th 4:45 am
Hde
Becke charges
Started By : Payal.parmar
1 833 May 7th 11:17 am
Pdpatel
2D surface (slab) geometry calculation example
Started By : Tholme
0 767 May 3rd 6:33 pm
Tholme
Nwpw band dplot
Started By : Btam125
0 531 Apr 27th 4:52 am
Btam125
SODFT ZORA
Started By : Mef362
2 1805 Apr 22nd 12:09 pm
Erikm
Dplot DGEMM parameter error
Started By : Btam125
2 866 Apr 15th 3:06 am
Btam125
ARMCI DASSERT fail
Started By : Btam125
4 895 Apr 15th 3:01 am
Btam125
RT-TDDFT restart
Started By : Extremis
2 815 Apr 13th 4:02 pm
Extremis
.cube Files (Output for Dplot)
Started By : J.Yevlig
10 2715 Apr 3rd 9:21 am
Sean
ccCA Energies
Started By : Skirkby
0 726 Apr 1st 3:05 pm
Skirkby
Slow frequency calculation
Started By : Jwkeller
2 1325 Apr 1st 11:32 am
Mernst
Error during dplot calculations
Started By : Aniruddha
1 800 Mar 30th 9:27 am
Edoapra
Calculate Properties Only from a Previously Converged Set of Existing Files
Started By : Rossi
1 639 Mar 25th 10:47 am
Edoapra
String restart error
Started By : Pdpatel
0 751 Mar 20th 1:58 pm
Pdpatel
DFTB-D in nwchem
Started By : Lmyiop
2 3163 Mar 16th 3:14 am
Iresh
Single uranium atom simulation using SARC-ZORA basis
Started By : Alexxx
0 1325 Mar 15th 1:04 pm
Alexxx
compilation issue: Nwchem-dev.revision26871-src.2015-02-24.tar
Started By : Anup9802
2 1509 Mar 10th 2:05 pm
Anup9802
Output wavefunction to cubefiles
Started By : Jes060
2 1395 Mar 9th 9:02 pm
Jes060
How to write input file when I want to use OP method with NWCHEM? Can anyone give me a detailed
Started By : Ezequiel
2 1182 Mar 7th 7:16 am
Ezequiel
SMD (Solvation Model Based on Density) Model
Started By : Mhiranya
6 1898 Mar 2nd 7:49 pm
Mhiranya
Problem with nw_spectrum.py
Started By : Rossi
3 1976 Feb 21st 7:20 pm
Mernst
Getting started with NWChem - Convergence problem
Started By : LonelySpooky
3 1783 Feb 1st 1:03 pm
Mernst

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