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

Thread Title	Replies	Views	Last Action
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
CCSD correlation energy infinite (Molpro works).	3	2789	Mar 20th 1:16 pm Markaw
SCF memory	2	5012	Mar 11th 11:39 am Jonathan
xyz with energies	1	1606	Mar 7th 1:16 pm Bert
TCE crashes	0	1853	Mar 7th 7:25 am Bob
TDDFT problem using NWCHEM 6.1	3	2812	Mar 2nd 7:46 am Niri
OpenCL	2	2073	Mar 1st 12:29 pm Zdm
ARMCI error	7	3713	Mar 1st 11:16 am Bert

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