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
Nwchem 6.1: Unable to open nwchem.nw --- appending .nw	7	4620	Jun 22nd 9:19 am Bert
Change dielectric constant in gas-phase calculations	1	1944	Jun 20th 12:42 pm Whoknows
tetrahedral distortion - why ?	2	4115	Jun 15th 11:07 am Edward.deira
SODFT tutorial example failure.	3	2563	Jun 11th 2:09 pm Bert
TCE: SF_READ_WAIT ERROR CODE = -1990	2	2124	May 22nd 2:43 pm Cchang
B3P86 Functional	4	3418	May 20th 4:24 am QuantumMenace
NWChem-6.1 compatibillity with glibc-2.15	2	2072	May 19th 1:01 am Viktor
failed ga_create size=*********	2	4221	May 18th 2:19 pm Karol
autoz generating too many bonds	1	2112	May 17th 12:40 pm Bert
bad restart convergence	0	1293	May 12th 9:52 am Zdm
problem with c-dft calculations	2	2286	May 12th 5:46 am Shine
problem running with >3000 bqs (point charges)	8	2613	May 7th 5:04 pm Niri
tddft fails	2	2431	May 1st 1:50 pm Roo464
Can't run scf on water	0	2344	Apr 25th 3:11 pm Dberry
Symmetry fudging	1	3550	Apr 25th 11:02 am Bert
Memory problem on AIX	13	8045	Apr 25th 5:28 am Lmentel
ga_get2eri: cannot allocate scr 2	4	2488	Apr 16th 6:50 pm Dandelion
surface in NWPW or BAND	0	1792	Apr 13th 10:28 pm Jbaltrus
CCSD(T) computation	1	2294	Apr 9th 1:29 pm Bert
Parallel execution takes longer than serial	2	2410	Apr 9th 1:25 pm Bert
cdft issue	11	5059	Apr 5th 8:50 am Bert
pspw convergence problem	1	2357	Mar 30th 6:54 pm Bylaska
Frozen orbitals in TCE	1	1722	Mar 30th 3:34 pm Bert
Any tips for getting rid of small imag. frequencies?	1	4102	Mar 30th 3:30 pm Bert
Parallel CDFT Issues	1	1734	Mar 30th 3:25 pm Bert
DFT Projecting from a Small Basis into a Large Basis	1	3057	Mar 29th 9:08 am Edoapra

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