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Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 977 Dec 14th 2:51 pm
Edoapra

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visualization of resulted densities from a rt-tddft calculation
Started By : Mh.khodabandeh
0 795 Dec 22nd 3:45 am
Mh.khodabandeh
RT-TDDFT basis set convergence
Started By : Extremis
7 1582 Dec 17th 10:13 am
Sean
Difference in ahlrich vtz & tzv
Started By : Michael
0 1025 Dec 16th 11:18 am
Michael
printing hessian with greater precision
Started By : Jrrustad
6 2353 Dec 10th 2:29 pm
Tsenf
Wall time vs CPU time
Started By : Frank.ramirez
8 1260 Dec 10th 10:17 am
Frank.ramirez
how to use mp2 density to compute charges with ESP?
Started By : Fishstik785
1 967 Dec 9th 3:22 am
P99
SFT SCF Convergence Issues
Started By : Brose
2 1173 Dec 3rd 7:02 am
Brose
bug: 2eorb used to work with MBPT, now crashes
Started By : Mernst
1 1201 Nov 28th 11:40 pm
Jhammond
problem with RT-TDDFT script
Started By : Dsd
0 717 Nov 26th 8:21 am
Dsd
Accessing electron density from dplot via python
Started By : Mjw99
10 2243 Nov 26th 4:50 am
Mjw99
CIS v. RPA in TDDFT calculations
Started By : Giaccai
1 1563 Nov 23rd 6:54 pm
Edoapra
Many large negative frequencies
Started By : Pdpatel
6 1565 Nov 2nd 8:58 am
Pdpatel
partial dos for clusters
Started By : Bin4673
0 730 Oct 29th 10:51 am
Bin4673
Problems with Resonance Raman Calculation
Started By : Ezshay
6 1192 Oct 29th 7:15 am
Ezshay
Diabatic coupling using CDFT
Started By : St
0 884 Oct 26th 11:45 pm
St
Electron transfer between two different conjugated molecules
Started By : Julien ide
4 7220 Oct 26th 1:21 am
St
Better way to perform a Broken Symmetry calculation
Started By : LonelySpooky
0 791 Oct 25th 1:29 pm
LonelySpooky
NOSCF
Started By : Extremis
0 922 Oct 20th 2:04 pm
Extremis
QMMM without MM - ab initio MD
Started By : Mdsimulation
1 913 Oct 20th 12:49 pm
Sean
Gradient units
Started By : Mdsimulation
0 858 Oct 20th 10:13 am
Mdsimulation
Problem in MP4 "TCE" energy calculation
Started By : Sujala
0 787 Oct 19th 2:20 pm
Sujala
DFT calculation issues.
Started By : Mike792
1 828 Oct 16th 2:59 pm
Sean
How to view the optimized geometry from Nwchem geometry optimization?
Started By : DL Lee
2 993 Oct 15th 5:17 pm
DL Lee
Density of states calculations
Started By : Aniruddha.dive
0 598 Oct 14th 12:19 pm
Aniruddha.dive
Changing basis set for ESP module
Started By : Fishstik785
3 1059 Oct 6th 2:18 pm
Edoapra

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