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bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
Started By : Edoapra
0 3939 Jun 7th 3:53 pm
Edoapra
Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 5979 Dec 14th 1:51 pm
Edoapra

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Calculating Density of a system
Started By : Michael
0 962 Feb 21st 4:23 am
Michael
Effective core potential (ECP): for atoms or for elements?
Started By : Hua
0 1365 Feb 10th 7:15 am
Hua
Polarizability
Started By : Michael
3 1695 Feb 10th 7:11 am
Hua
Using NWChem to generate WFN files
Started By : LonelySpooky
0 1453 Feb 5th 5:27 pm
LonelySpooky
Torsion scanning error
Started By : Pdpatel
1 1212 Feb 2nd 12:10 pm
Pdpatel
SCS-CCSD is bogus on restart
Started By : Jhammond
2 1157 Jan 25th 1:54 pm
Jhammond
problem in running a job in NWCHEM
Started By : Satvinder
2 3387 Jan 25th 12:45 pm
Bvoigt
graphene isotope
Started By : Holyriver6
1 1315 Jan 22nd 11:47 am
Sean
Different basis sets for the same atoms/molecules
Started By : Lamberts
1 1059 Jan 22nd 9:58 am
Edoapra
NMR and chemical shifts in NWChem
Started By : LonelySpooky
8 2352 Jan 19th 3:12 am
LonelySpooky
geometry optimazation rings system
Started By : YALDA88
0 1060 Jan 15th 10:47 pm
YALDA88
antiferromagnetic coupling
Started By : Sebetci
3 1395 Jan 15th 7:03 am
YALDA88
This error has not yet been assigned to a category
Started By : S.Nasiri
3 1894 Jan 4th 10:05 am
Giaccai
Please help with MP2 TZ Energy calculations
Started By : Rookiequeen
1 1213 Dec 24th 11:48 am
Sean
visualization of resulted densities from a rt-tddft calculation
Started By : Mh.khodabandeh
0 1191 Dec 22nd 2:45 am
Mh.khodabandeh
RT-TDDFT basis set convergence
Started By : Extremis
7 2113 Dec 17th 9:13 am
Sean
Difference in ahlrich vtz & tzv
Started By : Michael
0 1451 Dec 16th 10:18 am
Michael
printing hessian with greater precision
Started By : Jrrustad
6 2811 Dec 10th 1:29 pm
Tsenf
Wall time vs CPU time
Started By : Frank.ramirez
8 1777 Dec 10th 9:17 am
Frank.ramirez
how to use mp2 density to compute charges with ESP?
Started By : Fishstik785
1 1255 Dec 9th 2:22 am
P99
SFT SCF Convergence Issues
Started By : Brose
2 1662 Dec 3rd 6:02 am
Brose
bug: 2eorb used to work with MBPT, now crashes
Started By : Mernst
1 1546 Nov 28th 10:40 pm
Jhammond
problem with RT-TDDFT script
Started By : Dsd
0 1032 Nov 26th 7:21 am
Dsd
Accessing electron density from dplot via python
Started By : Mjw99
10 2711 Nov 26th 3:50 am
Mjw99
CIS v. RPA in TDDFT calculations
Started By : Giaccai
1 2249 Nov 23rd 5:54 pm
Edoapra

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