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
std input
0 812 Aug 3rd 4:52 pm
P99
optimization in qmd problem
1 851 Jul 28th 6:31 am
Sean
TD-DFT
0 923 Jul 26th 7:20 am
Chandra
Convergence issue - geometry optimisation of excited state
0 839 Jul 21st 7:08 am
Gow17
What do these two mean in an active-space CR-EOMCCSD(T) calculation input?
0 960 Jul 9th 3:18 am
Xiongyan21
Failure to converge DFT geometry opt after ~40 steps
1 1184 Jul 7th 4:10 am
Sean
Multi-node DFT convergence problem
6 2413 Jun 28th 2:57 am
Frank90
How to improve the speed of dft optimization of Cu in ecp model
4 1403 Jun 23rd 2:25 am
Liuwanqi
Curious about specifying amount of memory for MPI.
1 907 Jun 20th 4:34 am
Sean
NaN energies in PSPW optimization
0 954 Jun 15th 8:08 am
Kianooshk
Ability to control number and orientation of unpaired spins on individual atoms?
4 892 Jun 12th 1:12 pm
Benderwm
Frequencies Issue "no mirroring in shellfockbld"
0 914 Jun 9th 1:53 am
MMassen
Warning: Lagrange Multiplier tolerance too high???
0 981 Jun 3rd 7:44 pm
Kwaldner
Output of ECP matrix elements
0 685 Jun 2nd 2:36 am
Bob79
another qmd problem
1 871 Jun 1st 4:44 am
Miblyf
A error about convergence criteria in ecp calculation
2 1241 May 31st 7:21 pm
Liuwanqi
qmd problem
2 806 May 30th 5:39 pm
Miblyf
uniform background charge in plane-wave calculations?
0 756 May 30th 10:03 am
Kwaldner
how to calculate reaction rates?
0 714 May 30th 1:56 am
Miblyf
Constraints on an atom for optimization calculations
6 1773 May 29th 9:05 am
Chirag
Analysis runs but after a while "Pneb_w_diag: ZHEEV failed" error
0 751 May 25th 11:09 am
Kianooshk
Tips for black box scf convergence
3 3525 May 21st 8:56 am
Xiongyan21
Problem with CCSD on multiple nodes
0 1084 May 11th 4:38 pm
Jpg
bgj_get_scf_dens: could not read mo vectors
0 786 Apr 21st 7:48 am
Alvert92
Spin of excited states from TDDFT
3 1397 Apr 21st 5:13 am
Sean
DFT with Cuda
1 1472 Apr 20th 11:04 am
Edoapra

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