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Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 38 Dec 14th 1:51 pm
Edoapra
Bug in Raman code
Started By : Sean
0 2070 Feb 2nd 5:45 pm
Sean
NWChem 6.6: bug in geometry optimization
Started By : Edoapra
5 2192 Jan 28th 1:50 pm
Edoapra

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Thread Title Replies Views Last Action
printing hessian with greater precision
Started By : Jrrustad
6 2114 Dec 10th 1:29 pm
Tsenf
Wall time vs CPU time
Started By : Frank.ramirez
8 933 Dec 10th 9:17 am
Frank.ramirez
how to use mp2 density to compute charges with ESP?
Started By : Fishstik785
1 757 Dec 9th 2:22 am
P99
SFT SCF Convergence Issues
Started By : Brose
2 902 Dec 3rd 6:02 am
Brose
bug: 2eorb used to work with MBPT, now crashes
Started By : Mernst
1 1033 Nov 28th 10:40 pm
Jhammond
problem with RT-TDDFT script
Started By : Dsd
0 564 Nov 26th 7:21 am
Dsd
Accessing electron density from dplot via python
Started By : Mjw99
10 1947 Nov 26th 3:50 am
Mjw99
CIS v. RPA in TDDFT calculations
Started By : Giaccai
1 1233 Nov 23rd 5:54 pm
Edoapra
Many large negative frequencies
Started By : Pdpatel
6 1210 Nov 2nd 7:58 am
Pdpatel
partial dos for clusters
Started By : Bin4673
0 621 Oct 29th 9:51 am
Bin4673
Problems with Resonance Raman Calculation
Started By : Ezshay
6 973 Oct 29th 6:15 am
Ezshay
Diabatic coupling using CDFT
Started By : St
0 612 Oct 26th 10:45 pm
St
Electron transfer between two different conjugated molecules
Started By : Julien ide
4 5002 Oct 26th 12:21 am
St
Better way to perform a Broken Symmetry calculation
Started By : LonelySpooky
0 590 Oct 25th 12:29 pm
LonelySpooky
NOSCF
Started By : Extremis
0 803 Oct 20th 1:04 pm
Extremis
QMMM without MM - ab initio MD
Started By : Mdsimulation
1 644 Oct 20th 11:49 am
Sean
Gradient units
Started By : Mdsimulation
0 611 Oct 20th 9:13 am
Mdsimulation
Problem in MP4 "TCE" energy calculation
Started By : Sujala
0 580 Oct 19th 1:20 pm
Sujala
DFT calculation issues.
Started By : Mike792
1 654 Oct 16th 1:59 pm
Sean
How to view the optimized geometry from Nwchem geometry optimization?
Started By : DL Lee
2 790 Oct 15th 4:17 pm
DL Lee
Density of states calculations
Started By : Aniruddha.dive
0 508 Oct 14th 11:19 am
Aniruddha.dive
Changing basis set for ESP module
Started By : Fishstik785
3 855 Oct 6th 1:18 pm
Edoapra
prepare error
Started By : Bme
0 540 Oct 6th 1:47 am
Bme
Different basis sets on same atom types using ECPs?
Started By : Barrymoo
1 499 Oct 5th 9:04 am
Edoapra
Plane wave calculation
Started By : Rahulsng
0 623 Sep 29th 6:05 pm
Rahulsng

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