Running NWChem

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Locked Sticky: Website shutting down on July 31st 2020. Moving to google groups
0 1715 Jun 18th 5:01 pm
Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
0 13620 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
what is nwchem's tolerance of single node failure in a cluster?
2 716 Apr 18th 6:13 am
Gutow
Task only to symmetrize geometry or to print numerical gradient geometries.
0 702 Apr 18th 1:22 am
Vladimir
Doublet (Mult 2) case of MP2
2 1168 Apr 13th 6:39 am
Kswkoren
TDDFT error
2 1151 Apr 13th 2:09 am
Marcel
Run dntmc failed with an error in Communication
1 886 Apr 13th 12:30 am
Sophia Wu
SCF Performance for Different ARMCI_Network on Socket-based KNL Cluster
7 1947 Apr 7th 9:44 pm
Chiensh
How to Set Size of Global Array?
4 1222 Mar 30th 8:50 pm
Yliu
Tosylate ion using pw-dft with pbc
0 748 Mar 30th 7:10 am
Apoorv94
Wrong geometry of ru complex with pbc using pw-dft
0 702 Mar 30th 7:05 am
Apoorv94
When using DFT, an error occur while trying to read or write to disk space
11 2217 Mar 28th 6:49 pm
Gougourun
newbie Centos7 install
1 1371 Mar 27th 3:11 pm
Edoapra
geometry optimization: questions on overwriting, Hessian and DFT convergence criteria
0 1015 Mar 21st 7:57 am
Deligkaris
Error reading mo vectors depending on number of CPUs
0 723 Mar 15th 11:13 am
Alvert92
Why TDDFT doesn't work even after running too long time
6 1271 Mar 14th 12:14 pm
Sean
dplot problem in real-time tddft
1 1435 Mar 12th 9:52 pm
Vinayak
How to restart single point energy calculations?
0 1039 Mar 7th 10:29 am
Sujala
Misterious NaN in PSPW calclation
0 950 Feb 22nd 10:20 am
Yesint
Spin contamination for calculations including iron
3 2309 Feb 17th 10:47 am
Sean
CCSD(T) calculation with fraction occupation numbers
3 1527 Feb 11th 9:50 pm
Xiongyan21
Cannot get RODFT calculations to run.
3 1043 Feb 11th 7:31 am
Xiongyan21
NWCHEM Cannot Run On the Environment Although It Is Built
10 2238 Feb 2nd 7:18 am
Xiongyan21
QA test dft_he2+ fails on macOS Sierra 10.12.2
1 1074 Feb 2nd 4:04 am
Xiongyan21
Simple input file convergence problem: scf optimize failed
6 2230 Jan 28th 1:38 am
DanChQ
Not terminate normally. Thank you very much!
1 1090 Jan 24th 7:58 pm
Edoapra
Different symmetry group for TCE and geometry optimisation
2 984 Dec 29th 6:37 am
Vladimir
Multicore convergence problem
8 1544 Dec 26th 3:44 pm
Extremis

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