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
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
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

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