General Topics

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Locked Sticky: Website shutting down on July 31st 2020. Moving to google groups
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Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
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Edoapra

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NOSCF
0 1447 Oct 20th 2:04 pm
Extremis
QMMM without MM - ab initio MD
1 1480 Oct 20th 12:49 pm
Sean
Gradient units
0 1365 Oct 20th 10:13 am
Mdsimulation
Problem in MP4 "TCE" energy calculation
0 1210 Oct 19th 2:20 pm
Sujala
DFT calculation issues.
1 1395 Oct 16th 2:59 pm
Sean
How to view the optimized geometry from Nwchem geometry optimization?
2 1639 Oct 15th 5:17 pm
DL Lee
Density of states calculations
0 1059 Oct 14th 12:19 pm
Aniruddha.dive
Changing basis set for ESP module
3 1539 Oct 6th 2:18 pm
Edoapra
prepare error
0 1045 Oct 6th 2:47 am
Bme
Different basis sets on same atom types using ECPs?
1 1002 Oct 5th 10:04 am
Edoapra
Plane wave calculation
0 1195 Sep 29th 7:05 pm
Rahulsng
Geometry Optimization for radicals
3 1887 Sep 29th 4:32 pm
Rahulsng
For more than 300 electron: fixing electrons in MO
2 1595 Sep 23rd 9:31 am
Vladimir
Optical rotation calculated by TDDFT responding to a external field
0 1239 Sep 17th 8:25 am
Kyle
SCF convergence issue
8 2528 Sep 14th 9:44 am
Edoapra
CDFT failed to optimize multipliers...
5 2714 Sep 14th 6:19 am
Michael
Excited state geometry optimization in the presence of external charges
0 1097 Sep 11th 10:23 am
Hzhekova
Organic molecule plus dication
0 1300 Sep 4th 4:49 am
Bob79
Memory problem
4 1447 Aug 10th 11:42 am
Edoapra
Calculating cartesian components of angular momentum for single MO?
0 1072 Aug 5th 2:39 am
Erikm
Constrained DFT in NWCHEM
2 3002 Jul 29th 1:29 pm
Edoapra
geometry optimization by CDFT+COSMO
1 1546 Jul 29th 1:29 pm
Edoapra
cDFT convergencce issue
4 2486 Jul 29th 1:27 pm
Edoapra
Nature of energy obtained from BSSE calcuations.
0 1250 Jul 26th 9:21 pm
Neo
Charge density of n-th excited state excited state in TDDFT framework.
2 1221 Jul 25th 7:11 am
Y.t.azar

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