Running NWChem


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bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
 0 9997 Jun 7th 4:53 pm
Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
 0 12336 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
sym_map: no match for 1000*op+atom
 2 1253 Oct 18th 9:12 pm
Douraku
Some energy difference between two input.
 1 871 Oct 18th 6:03 pm
Edoapra
Collaboration on NWChem Models on Cloud Supercomputers
 6 996 Oct 12th 9:21 am
JenniferCarter
MK-CCSD on Kogence isn't much faster as expected.
 3 844 Oct 10th 9:20 am
Vladimir
crystal optimize
 1 843 Oct 5th 4:58 am
Sean
problems in the input file to do geometry optimization calculation using MP4
 0 683 Oct 3rd 5:29 pm
Alison.pacheco
Errors when calculating the frequencies
 3 1218 Sep 21st 9:58 am
Edoapra
TCE crashes when large number of virtuals is frozen
 2 801 Sep 9th 6:38 am
Jmargraf
bsse calculation problem:
 1 1096 Sep 5th 6:10 pm
Edoapra
Calculation singlet biradical energy of large structure
 2 1034 Aug 29th 10:30 am
Zww9
NWChem MPI-PR does not work with OpenMPI 2.1.1.
 0 1182 Aug 29th 12:56 am
Chiensh
An error related to the specified geometry in NWPW model
 1 849 Aug 28th 4:40 am
Sean
NWChem (development version) on KNL+Infiniband
 1 1251 Aug 22nd 8:00 pm
Chiensh
"stack smashing detected" for direct CCSD (development version)
 1 1375 Aug 22nd 7:58 pm
Chiensh
NWChem not recognising converged = true
 0 522 Aug 14th 3:20 am
Jhs5rjs
ignore error if movecs file not read
 0 644 Aug 13th 1:54 am
Jhs5rjs
An error in XYZ_PATH calculaion for the String method
 0 587 Aug 11th 8:07 pm
NWfmohri
std input
 0 761 Aug 3rd 4:52 pm
P99
optimization in qmd problem
 1 794 Jul 28th 6:31 am
Sean
TD-DFT
 0 846 Jul 26th 7:20 am
Chandra
Convergence issue - geometry optimisation of excited state
 0 760 Jul 21st 7:08 am
Gow17
What do these two mean in an active-space CR-EOMCCSD(T) calculation input?
 0 908 Jul 9th 3:18 am
Xiongyan21
Failure to converge DFT geometry opt after ~40 steps
 1 1096 Jul 7th 4:10 am
Sean
Multi-node DFT convergence problem
 6 2280 Jun 28th 2:57 am
Frank90
How to improve the speed of dft optimization of Cu in ecp model
 4 1318 Jun 23rd 2:25 am
Liuwanqi

Forum >> NWChem's corner >> Running NWChem
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