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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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
another qmd problem
1 873 Jun 1st 4:44 am
Miblyf
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

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