Running NWChem

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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
Counterpoise corrected MP2 optimization errors
0 2687 Jun 24th 3:07 am
Pollartp
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

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