| Thread Title |
Replies |
Views |
Last Action |
Error during dplot calculations
|
1 |
1407 |
Mar 30th 9:27 am
Edoapra |
Calculate Properties Only from a Previously Converged Set of Existing Files
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1 |
1225 |
Mar 25th 10:47 am
Edoapra |
String restart error
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0 |
1149 |
Mar 20th 1:58 pm
Pdpatel |
DFTB-D in nwchem
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2 |
4074 |
Mar 16th 3:14 am
Iresh |
Single uranium atom simulation using SARC-ZORA basis
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0 |
1772 |
Mar 15th 1:04 pm
Alexxx |
compilation issue: Nwchem-dev.revision26871-src.2015-02-24.tar
|
2 |
2109 |
Mar 10th 2:05 pm
Anup9802 |
Output wavefunction to cubefiles
|
2 |
1967 |
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
|
2 |
1586 |
Mar 7th 7:16 am
Ezequiel |
SMD (Solvation Model Based on Density) Model
|
6 |
2872 |
Mar 2nd 7:49 pm
Mhiranya |
Problem with nw_spectrum.py
|
3 |
2854 |
Feb 21st 7:20 pm
Mernst |
Getting started with NWChem - Convergence problem
|
3 |
3053 |
Feb 1st 1:03 pm
Mernst |
BSSE energy in presence of other atoms nearby...
|
0 |
1927 |
Jan 15th 4:23 am
Neo |
Old version downloads?
|
1 |
2377 |
Jan 12th 11:30 am
Mernst |
Dispersion with pbe96
|
0 |
2725 |
Jan 8th 10:34 am
Nwchemy |
Electron Transfer Modul
|
0 |
1759 |
Jan 7th 6:18 am
Leprechaum |
Convergence issue with smear tag
|
7 |
3274 |
Dec 23rd 11:17 am
Edoapra |
Plane-wave DFT problem - unit cell optimization
|
1 |
2202 |
Dec 18th 10:49 am
Chun-hung.wang |
How to represent 1s electron with ECP in the core-hole calculation?
|
0 |
1787 |
Dec 16th 1:07 am
Kalju |
atomic C does not converge with nolevelshifting
|
3 |
1935 |
Dec 10th 12:31 pm
Edoapra |
MBPT4 = MP4
|
2 |
2861 |
Dec 10th 9:38 am
Jhammond |
How to do BCCD(T) computation in NWChem?
|
8 |
2538 |
Dec 10th 8:49 am
Jhammond |
Incomplete output of One- and Two-particle density matrices in MCSCF calculation
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0 |
1814 |
Dec 9th 10:04 am
Frank |
sign of the transition moment in the CIS calculation
|
2 |
2412 |
Dec 5th 10:44 am
Lugodmer |
wB97XD in NWCHEM
|
1 |
3091 |
Nov 25th 10:03 am
Edoapra |
Electronic coupling constant (VAB) for TiO2
|
0 |
1965 |
Nov 23rd 8:13 pm
Neodiplomat |