General Topics

From NWChem

General topics related to NWChem
Jump to: navigation, search

Announcement's Replies Views Last Action
bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
Started By : Edoapra
0 1869 Jun 7th 4:53 pm
Edoapra
Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 3947 Dec 14th 2:51 pm
Edoapra

Jump to page 1Prev 2510111213141516Next 25Last
Thread Title Replies Views Last Action
DFT convergence issue
Started By : Ph1130835
0 1525 Jul 14th 1:25 am
Ph1130835
How to plot the excitation and emission spectra from output
Started By : Kadalichaitanya
0 1332 Jul 8th 8:22 pm
Kadalichaitanya
How to draw dimer charge transfer graph
Started By : Kadalichaitanya
0 913 Jul 8th 3:28 am
Kadalichaitanya
linear response TDDFT calculations
Started By : Ph1130835
10 2680 Jul 2nd 5:01 am
Ph1130835
Energy Minimization
Started By : Amirmehdi
1 1166 Jun 30th 3:41 pm
Sean
z-matrix definition in the segment file for md
Started By : Saeed1
0 1036 Jun 22nd 11:44 pm
Saeed1
difference between dft energy and dft optimize
Started By : Neo
1 1179 Jun 16th 8:43 am
Sean
scf energy error
Started By : Aniruddha
2 1179 Jun 11th 5:30 pm
Aniruddha
Overlap and Hamiltonian Matrix
Started By : Ph1130835
2 1079 Jun 10th 4:35 am
Ph1130835
Density matrix and properties of specific excited state in TDDFT.
Started By : Y.t.azar
3 1550 Jun 6th 10:48 am
Sean
Forum error: "The specified URL cannot be found "
Started By : Liviu
2 4237 Jun 4th 11:56 pm
Liviu
Crashes: linearly dependent basis set
Started By : Btam125
2 1433 Jun 2nd 10:10 am
Btam125
Molecules breaking during geometry scan
Started By : Mkelley
0 858 May 28th 10:50 am
Mkelley
The program automatically added hydrogens when using symmetry
Started By : Auybv
5 1704 May 26th 12:51 pm
Edoapra
bug after r26901: rotational entropy missing from output
Started By : Mernst
1 1306 May 26th 10:11 am
Edoapra
electrostatic potential in the array of points
Started By : P99
1 1278 May 21st 8:13 am
P99
Partial charges on the atom
Started By : Btam125
9 1774 May 18th 10:52 am
Sean
String error always at the nbead 13: 'movecs_converged: error reading file'
Started By : Pdpatel
8 1867 May 12th 1:05 pm
Pdpatel
Non Relativistic LANL2DZ
Started By : Hde
0 1326 May 11th 4:45 am
Hde
Becke charges
Started By : Payal.parmar
1 1219 May 7th 11:17 am
Pdpatel
2D surface (slab) geometry calculation example
Started By : Tholme
0 1193 May 3rd 6:33 pm
Tholme
Nwpw band dplot
Started By : Btam125
0 880 Apr 27th 4:52 am
Btam125
SODFT ZORA
Started By : Mef362
2 2319 Apr 22nd 12:09 pm
Erikm
Dplot DGEMM parameter error
Started By : Btam125
2 1203 Apr 15th 3:06 am
Btam125
ARMCI DASSERT fail
Started By : Btam125
4 1527 Apr 15th 3:01 am
Btam125

Forum >> NWChem's corner >> General Topics
Jump to page 1Prev 2510111213141516Next 25Last



Who's here now Members 0 Guests 3 Bots/Crawler 3


AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC