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
Geometry not changing/local energy minima?	0	1572	Oct 1st 10:10 am Bockisch
Running a test (beginer)	2	2558	Sep 24th 2:55 pm Edoapra
EOM-CCSDT right-hand side iterations ga_create failure	5	5504	Sep 24th 10:39 am Edoapra
restarting VSCF calculation	0	1406	Sep 17th 10:43 am Jdf
running nwchem on different networks (infiniband and our private interconnect)	1	1929	Sep 12th 4:16 pm Edoapra
TIP3P water model in MD	2	4612	Sep 12th 3:36 pm Tps
ERROR WHEN ADDING print debug	7	2694	Aug 24th 12:13 pm Edoapra
one additional core than requested is used in mpi running of nwchem	3	2033	Aug 23rd 6:33 pm Edoapra
Title length dependence?	1	1977	Aug 23rd 10:46 am Cchang
Atoms missing from the geometry.	10	4148	Aug 22nd 6:09 pm Bylaska
rsolv for water in "cosmo"	2	2112	Aug 21st 11:50 pm Yjleedaniel
Atomic Charges from Car-Parrinello	0	1741	Aug 12th 4:51 pm Dbinion
NWChem computation: multi-CPU run never converges	4	5017	Aug 6th 3:38 am Jeronimo
NWChem Slower with Multithreading?	1	2326	Aug 2nd 10:53 am Edoapra
Running a Parallel Job	7	3475	Aug 1st 12:52 pm DouDou
Runtime database errors	3	2912	Jul 30th 11:07 am Edoapra
Memory Consumption CISD/CCSD	3	2847	Jul 26th 1:08 am Ch
IR-MP2 Calculation stops with error ival=10	4	5217	Jul 19th 4:06 pm Johannes
restarting COSMO calculation	4	2282	Jul 18th 8:37 am Martijn
Orbital swapping problem	8	3411	Jul 16th 5:46 pm Bert
Run time error on multinode runs.	1	2211	Jul 16th 4:33 pm Karol
grid_list: Too many quadrature shells	2	1778	Jul 2nd 3:19 pm Vmeunier
On entry to DGEMM parameter number 3 had an illegal value	1	8535	Jul 2nd 2:25 pm Bert
TDDFT restart in NWChem 6.1 - bgj_get_scf_dens: could not read mo vectors	3	2682	Jun 27th 2:48 pm Niri
Counterpoise corrected MP2 optimization errors	0	2687	Jun 24th 3:07 am Pollartp

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