General Topics

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Announcement's Replies Views Last Action
Bug in Raman code
Started By : Sean
0 1911 Feb 2nd 6:45 pm
Sean
NWChem 6.6: bug in geometry optimization
Started By : Edoapra
0 1980 Jan 28th 2:50 pm
Edoapra
Sticky: NWChem 6.6 available for download
Started By : Edoapra
0 5490 Oct 20th 4:12 pm
Edoapra

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Thread Title Replies Views Last Action
Fermi-Amaldi Factor
Started By : Wiliamcunha
0 544 Mar 9th 8:22 am
Wiliamcunha
FASTESP
Started By : P99
1 669 Feb 25th 11:59 am
Edoapra
Calculating Density of a system
Started By : Michael
0 447 Feb 21st 5:23 am
Michael
Effective core potential (ECP): for atoms or for elements?
Started By : Hua
0 670 Feb 10th 8:15 am
Hua
Polarizability
Started By : Michael
3 817 Feb 10th 8:11 am
Hua
Using NWChem to generate WFN files
Started By : LonelySpooky
0 625 Feb 5th 6:27 pm
LonelySpooky
Torsion scanning error
Started By : Pdpatel
1 623 Feb 2nd 1:10 pm
Pdpatel
SCS-CCSD is bogus on restart
Started By : Jhammond
2 588 Jan 25th 2:54 pm
Jhammond
problem in running a job in NWCHEM
Started By : Satvinder
2 2001 Jan 25th 1:45 pm
Bvoigt
graphene isotope
Started By : Holyriver6
1 691 Jan 22nd 12:47 pm
Sean
Different basis sets for the same atoms/molecules
Started By : Lamberts
1 491 Jan 22nd 10:58 am
Edoapra
NMR and chemical shifts in NWChem
Started By : LonelySpooky
8 984 Jan 19th 4:12 am
LonelySpooky
geometry optimazation rings system
Started By : YALDA88
0 568 Jan 15th 11:47 pm
YALDA88
antiferromagnetic coupling
Started By : Sebetci
3 675 Jan 15th 8:03 am
YALDA88
This error has not yet been assigned to a category
Started By : S.Nasiri
3 928 Jan 4th 11:05 am
Giaccai
Please help with MP2 TZ Energy calculations
Started By : Rookiequeen
1 695 Dec 24th 12:48 pm
Sean
visualization of resulted densities from a rt-tddft calculation
Started By : Mh.khodabandeh
0 559 Dec 22nd 3:45 am
Mh.khodabandeh
RT-TDDFT basis set convergence
Started By : Extremis
7 1157 Dec 17th 10:13 am
Sean
Difference in ahlrich vtz & tzv
Started By : Michael
0 758 Dec 16th 11:18 am
Michael
printing hessian with greater precision
Started By : Jrrustad
6 2050 Dec 10th 2:29 pm
Tsenf
Wall time vs CPU time
Started By : Frank.ramirez
8 876 Dec 10th 10:17 am
Frank.ramirez
how to use mp2 density to compute charges with ESP?
Started By : Fishstik785
1 707 Dec 9th 3:22 am
P99
SFT SCF Convergence Issues
Started By : Brose
2 842 Dec 3rd 7:02 am
Brose
bug: 2eorb used to work with MBPT, now crashes
Started By : Mernst
1 984 Nov 28th 11:40 pm
Jhammond
problem with RT-TDDFT script
Started By : Dsd
0 515 Nov 26th 8:21 am
Dsd

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