Running NWChem

Announcement's	Replies	Views	Last Action
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
optimization in qmd problem	1	850	Jul 28th 6:31 am Sean
TD-DFT	0	922	Jul 26th 7:20 am Chandra
Convergence issue - geometry optimisation of excited state	0	838	Jul 21st 7:08 am Gow17
What do these two mean in an active-space CR-EOMCCSD(T) calculation input?	0	959	Jul 9th 3:18 am Xiongyan21
Failure to converge DFT geometry opt after ~40 steps	1	1183	Jul 7th 4:10 am Sean
Multi-node DFT convergence problem	6	2412	Jun 28th 2:57 am Frank90
How to improve the speed of dft optimization of Cu in ecp model	4	1402	Jun 23rd 2:25 am Liuwanqi
Curious about specifying amount of memory for MPI.	1	906	Jun 20th 4:34 am Sean
NaN energies in PSPW optimization	0	953	Jun 15th 8:08 am Kianooshk
Ability to control number and orientation of unpaired spins on individual atoms?	4	891	Jun 12th 1:12 pm Benderwm
Frequencies Issue "no mirroring in shellfockbld"	0	913	Jun 9th 1:53 am MMassen
Warning: Lagrange Multiplier tolerance too high???	0	980	Jun 3rd 7:44 pm Kwaldner
Output of ECP matrix elements	0	684	Jun 2nd 2:36 am Bob79
another qmd problem	1	870	Jun 1st 4:44 am Miblyf
A error about convergence criteria in ecp calculation	2	1240	May 31st 7:21 pm Liuwanqi
qmd problem	2	805	May 30th 5:39 pm Miblyf
uniform background charge in plane-wave calculations?	0	755	May 30th 10:03 am Kwaldner
how to calculate reaction rates?	0	713	May 30th 1:56 am Miblyf
Constraints on an atom for optimization calculations	6	1772	May 29th 9:05 am Chirag
Analysis runs but after a while "Pneb_w_diag: ZHEEV failed" error	0	750	May 25th 11:09 am Kianooshk
Tips for black box scf convergence	3	3524	May 21st 8:56 am Xiongyan21
Problem with CCSD on multiple nodes	0	1083	May 11th 4:38 pm Jpg
bgj_get_scf_dens: could not read mo vectors	0	785	Apr 21st 7:48 am Alvert92
Spin of excited states from TDDFT	3	1396	Apr 21st 5:13 am Sean
DFT with Cuda	1	1471	Apr 20th 11:04 am Edoapra
what is nwchem's tolerance of single node failure in a cluster?	2	716	Apr 18th 6:13 am Gutow

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