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bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
Started By : Edoapra
0 394 Jun 7th 4:53 pm
Edoapra
Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 2776 Dec 14th 2:51 pm
Edoapra

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Wall time vs CPU time
Started By : Frank.ramirez
8 1640 Dec 10th 10:17 am
Frank.ramirez
how to use mp2 density to compute charges with ESP?
Started By : Fishstik785
1 1180 Dec 9th 3:22 am
P99
SFT SCF Convergence Issues
Started By : Brose
2 1522 Dec 3rd 7:02 am
Brose
bug: 2eorb used to work with MBPT, now crashes
Started By : Mernst
1 1447 Nov 28th 11:40 pm
Jhammond
problem with RT-TDDFT script
Started By : Dsd
0 945 Nov 26th 8:21 am
Dsd
Accessing electron density from dplot via python
Started By : Mjw99
10 2565 Nov 26th 4:50 am
Mjw99
CIS v. RPA in TDDFT calculations
Started By : Giaccai
1 2058 Nov 23rd 6:54 pm
Edoapra
Many large negative frequencies
Started By : Pdpatel
6 1912 Nov 2nd 8:58 am
Pdpatel
partial dos for clusters
Started By : Bin4673
0 924 Oct 29th 10:51 am
Bin4673
Problems with Resonance Raman Calculation
Started By : Ezshay
6 1397 Oct 29th 7:15 am
Ezshay
Diabatic coupling using CDFT
Started By : St
0 1148 Oct 26th 11:45 pm
St
Electron transfer between two different conjugated molecules
Started By : Julien ide
4 8115 Oct 26th 1:21 am
St
Better way to perform a Broken Symmetry calculation
Started By : LonelySpooky
0 1119 Oct 25th 1:29 pm
LonelySpooky
NOSCF
Started By : Extremis
0 1141 Oct 20th 2:04 pm
Extremis
QMMM without MM - ab initio MD
Started By : Mdsimulation
1 1178 Oct 20th 12:49 pm
Sean
Gradient units
Started By : Mdsimulation
0 1128 Oct 20th 10:13 am
Mdsimulation
Problem in MP4 "TCE" energy calculation
Started By : Sujala
0 963 Oct 19th 2:20 pm
Sujala
DFT calculation issues.
Started By : Mike792
1 1106 Oct 16th 2:59 pm
Sean
How to view the optimized geometry from Nwchem geometry optimization?
Started By : DL Lee
2 1261 Oct 15th 5:17 pm
DL Lee
Density of states calculations
Started By : Aniruddha.dive
0 807 Oct 14th 12:19 pm
Aniruddha.dive
Changing basis set for ESP module
Started By : Fishstik785
3 1260 Oct 6th 2:18 pm
Edoapra
prepare error
Started By : Bme
0 840 Oct 6th 2:47 am
Bme
Different basis sets on same atom types using ECPs?
Started By : Barrymoo
1 790 Oct 5th 10:04 am
Edoapra
Plane wave calculation
Started By : Rahulsng
0 962 Sep 29th 7:05 pm
Rahulsng
Geometry Optimization for radicals
Started By : Aniruddha
3 1469 Sep 29th 4:32 pm
Rahulsng

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