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
A error about convergence criteria in ecp calculation
2 1243 May 31st 7:21 pm
Liuwanqi
qmd problem
2 808 May 30th 5:39 pm
Miblyf
uniform background charge in plane-wave calculations?
0 758 May 30th 10:03 am
Kwaldner
how to calculate reaction rates?
0 716 May 30th 1:56 am
Miblyf
Constraints on an atom for optimization calculations
6 1775 May 29th 9:05 am
Chirag
Analysis runs but after a while "Pneb_w_diag: ZHEEV failed" error
0 753 May 25th 11:09 am
Kianooshk
Tips for black box scf convergence
3 3527 May 21st 8:56 am
Xiongyan21
Problem with CCSD on multiple nodes
0 1086 May 11th 4:38 pm
Jpg
bgj_get_scf_dens: could not read mo vectors
0 788 Apr 21st 7:48 am
Alvert92
Spin of excited states from TDDFT
3 1399 Apr 21st 5:13 am
Sean
DFT with Cuda
1 1474 Apr 20th 11:04 am
Edoapra
what is nwchem's tolerance of single node failure in a cluster?
2 719 Apr 18th 6:13 am
Gutow
Task only to symmetrize geometry or to print numerical gradient geometries.
0 705 Apr 18th 1:22 am
Vladimir
Doublet (Mult 2) case of MP2
2 1171 Apr 13th 6:39 am
Kswkoren
TDDFT error
2 1154 Apr 13th 2:09 am
Marcel
Run dntmc failed with an error in Communication
1 889 Apr 13th 12:30 am
Sophia Wu
SCF Performance for Different ARMCI_Network on Socket-based KNL Cluster
7 1950 Apr 7th 9:44 pm
Chiensh
How to Set Size of Global Array?
4 1225 Mar 30th 8:50 pm
Yliu
Tosylate ion using pw-dft with pbc
0 751 Mar 30th 7:10 am
Apoorv94
Wrong geometry of ru complex with pbc using pw-dft
0 705 Mar 30th 7:05 am
Apoorv94
When using DFT, an error occur while trying to read or write to disk space
11 2220 Mar 28th 6:49 pm
Gougourun
newbie Centos7 install
1 1374 Mar 27th 3:11 pm
Edoapra
geometry optimization: questions on overwriting, Hessian and DFT convergence criteria
0 1018 Mar 21st 7:57 am
Deligkaris
Error reading mo vectors depending on number of CPUs
0 726 Mar 15th 11:13 am
Alvert92
Why TDDFT doesn't work even after running too long time
6 1274 Mar 14th 12:14 pm
Sean
dplot problem in real-time tddft
1 1438 Mar 12th 9:52 pm
Vinayak

Forum >> NWChem's corner >> Running NWChem
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