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bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
Started By : Edoapra
0 1773 Jun 7th 4:53 pm
Edoapra
Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 3838 Dec 14th 2:51 pm
Edoapra

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graphene isotope
Started By : Holyriver6
1 1254 Jan 22nd 12:47 pm
Sean
Different basis sets for the same atoms/molecules
Started By : Lamberts
1 996 Jan 22nd 10:58 am
Edoapra
NMR and chemical shifts in NWChem
Started By : LonelySpooky
8 2203 Jan 19th 4:12 am
LonelySpooky
geometry optimazation rings system
Started By : YALDA88
0 1009 Jan 15th 11:47 pm
YALDA88
antiferromagnetic coupling
Started By : Sebetci
3 1325 Jan 15th 8:03 am
YALDA88
This error has not yet been assigned to a category
Started By : S.Nasiri
3 1815 Jan 4th 11:05 am
Giaccai
Please help with MP2 TZ Energy calculations
Started By : Rookiequeen
1 1171 Dec 24th 12:48 pm
Sean
visualization of resulted densities from a rt-tddft calculation
Started By : Mh.khodabandeh
0 1117 Dec 22nd 3:45 am
Mh.khodabandeh
RT-TDDFT basis set convergence
Started By : Extremis
7 2035 Dec 17th 10:13 am
Sean
Difference in ahlrich vtz & tzv
Started By : Michael
0 1368 Dec 16th 11:18 am
Michael
printing hessian with greater precision
Started By : Jrrustad
6 2720 Dec 10th 2:29 pm
Tsenf
Wall time vs CPU time
Started By : Frank.ramirez
8 1691 Dec 10th 10:17 am
Frank.ramirez
how to use mp2 density to compute charges with ESP?
Started By : Fishstik785
1 1213 Dec 9th 3:22 am
P99
SFT SCF Convergence Issues
Started By : Brose
2 1582 Dec 3rd 7:02 am
Brose
bug: 2eorb used to work with MBPT, now crashes
Started By : Mernst
1 1491 Nov 28th 11:40 pm
Jhammond
problem with RT-TDDFT script
Started By : Dsd
0 986 Nov 26th 8:21 am
Dsd
Accessing electron density from dplot via python
Started By : Mjw99
10 2625 Nov 26th 4:50 am
Mjw99
CIS v. RPA in TDDFT calculations
Started By : Giaccai
1 2139 Nov 23rd 6:54 pm
Edoapra
Many large negative frequencies
Started By : Pdpatel
6 1958 Nov 2nd 8:58 am
Pdpatel
partial dos for clusters
Started By : Bin4673
0 961 Oct 29th 10:51 am
Bin4673
Problems with Resonance Raman Calculation
Started By : Ezshay
6 1430 Oct 29th 7:15 am
Ezshay
Diabatic coupling using CDFT
Started By : St
0 1193 Oct 26th 11:45 pm
St
Electron transfer between two different conjugated molecules
Started By : Julien ide
4 8228 Oct 26th 1:21 am
St
Better way to perform a Broken Symmetry calculation
Started By : LonelySpooky
0 1165 Oct 25th 1:29 pm
LonelySpooky
NOSCF
Started By : Extremis
0 1189 Oct 20th 2:04 pm
Extremis
QMMM without MM - ab initio MD
Started By : Mdsimulation
1 1223 Oct 20th 12:49 pm
Sean

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