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
Atomic Charges from Car-Parrinello	0	1738	Aug 12th 4:51 pm Dbinion
NWChem computation: multi-CPU run never converges	4	5014	Aug 6th 3:38 am Jeronimo
NWChem Slower with Multithreading?	1	2323	Aug 2nd 10:53 am Edoapra
Running a Parallel Job	7	3472	Aug 1st 12:52 pm DouDou
Runtime database errors	3	2909	Jul 30th 11:07 am Edoapra
Memory Consumption CISD/CCSD	3	2844	Jul 26th 1:08 am Ch
IR-MP2 Calculation stops with error ival=10	4	5214	Jul 19th 4:06 pm Johannes
restarting COSMO calculation	4	2279	Jul 18th 8:37 am Martijn
Orbital swapping problem	8	3408	Jul 16th 5:46 pm Bert
Run time error on multinode runs.	1	2208	Jul 16th 4:33 pm Karol
grid_list: Too many quadrature shells	2	1775	Jul 2nd 3:19 pm Vmeunier
On entry to DGEMM parameter number 3 had an illegal value	1	8532	Jul 2nd 2:25 pm Bert
TDDFT restart in NWChem 6.1 - bgj_get_scf_dens: could not read mo vectors	3	2679	Jun 27th 2:48 pm Niri
Counterpoise corrected MP2 optimization errors	0	2684	Jun 24th 3:07 am Pollartp
Nwchem 6.1: Unable to open nwchem.nw --- appending .nw	7	4617	Jun 22nd 9:19 am Bert
Change dielectric constant in gas-phase calculations	1	1941	Jun 20th 12:42 pm Whoknows
tetrahedral distortion - why ?	2	4112	Jun 15th 11:07 am Edward.deira
SODFT tutorial example failure.	3	2560	Jun 11th 2:09 pm Bert
TCE: SF_READ_WAIT ERROR CODE = -1990	2	2121	May 22nd 2:43 pm Cchang
B3P86 Functional	4	3415	May 20th 4:24 am QuantumMenace
NWChem-6.1 compatibillity with glibc-2.15	2	2069	May 19th 1:01 am Viktor
failed ga_create size=*********	2	4218	May 18th 2:19 pm Karol
autoz generating too many bonds	1	2109	May 17th 12:40 pm Bert
bad restart convergence	0	1290	May 12th 9:52 am Zdm
problem with c-dft calculations	2	2283	May 12th 5:46 am Shine
problem running with >3000 bqs (point charges)	8	2610	May 7th 5:04 pm Niri

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