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
Errors when calculating the frequencies
3 1306 Sep 21st 9:58 am
Edoapra
TCE crashes when large number of virtuals is frozen
2 849 Sep 9th 6:38 am
Jmargraf
bsse calculation problem:
1 1197 Sep 5th 6:10 pm
Edoapra
Calculation singlet biradical energy of large structure
2 1103 Aug 29th 10:30 am
Zww9
NWChem MPI-PR does not work with OpenMPI 2.1.1.
0 1243 Aug 29th 12:56 am
Chiensh
An error related to the specified geometry in NWPW model
1 916 Aug 28th 4:40 am
Sean
NWChem (development version) on KNL+Infiniband
1 1336 Aug 22nd 8:00 pm
Chiensh
"stack smashing detected" for direct CCSD (development version)
1 1455 Aug 22nd 7:58 pm
Chiensh
NWChem not recognising converged = true
0 562 Aug 14th 3:20 am
Jhs5rjs
ignore error if movecs file not read
0 717 Aug 13th 1:54 am
Jhs5rjs
An error in XYZ_PATH calculaion for the String method
0 652 Aug 11th 8:07 pm
NWfmohri
std input
0 814 Aug 3rd 4:52 pm
P99
optimization in qmd problem
1 853 Jul 28th 6:31 am
Sean
TD-DFT
0 925 Jul 26th 7:20 am
Chandra
Convergence issue - geometry optimisation of excited state
0 841 Jul 21st 7:08 am
Gow17
What do these two mean in an active-space CR-EOMCCSD(T) calculation input?
0 962 Jul 9th 3:18 am
Xiongyan21
Failure to converge DFT geometry opt after ~40 steps
1 1186 Jul 7th 4:10 am
Sean
Multi-node DFT convergence problem
6 2415 Jun 28th 2:57 am
Frank90
How to improve the speed of dft optimization of Cu in ecp model
4 1405 Jun 23rd 2:25 am
Liuwanqi
Curious about specifying amount of memory for MPI.
1 909 Jun 20th 4:34 am
Sean
NaN energies in PSPW optimization
0 956 Jun 15th 8:08 am
Kianooshk
Ability to control number and orientation of unpaired spins on individual atoms?
4 894 Jun 12th 1:12 pm
Benderwm
Frequencies Issue "no mirroring in shellfockbld"
0 916 Jun 9th 1:53 am
MMassen
Warning: Lagrange Multiplier tolerance too high???
0 983 Jun 3rd 7:44 pm
Kwaldner
Output of ECP matrix elements
0 687 Jun 2nd 2:36 am
Bob79

Forum >> NWChem's corner >> Running NWChem
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