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bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
Started By : Edoapra
0 3306 Jun 7th 4:53 pm
Edoapra
Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 5393 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
General Convergence Issues with NWChem
Started By : Bmatson
4 2182 Dec 15th 2:06 pm
Bmatson
Raman Calculation Crashes
Started By : Sutton101
4 1104 Dec 14th 5:04 pm
Sutton101
CCSD Divergence for Cation in presence of point charges
Started By : Cmjohns6
1 1451 Dec 13th 12:11 pm
Reya
Convergence problem with tiny molecule
Started By : Acorreya
5 2095 Dec 12th 1:29 am
Xiongyan21
Large couplings for ET calcs
Started By : Cchang
9 4226 Dec 6th 8:46 am
YALDA88
Apparent bug in MP3 portion of MP4 calculation1 2
Started By : Mernst
17 6262 Dec 5th 8:28 pm
Xiongyan21
Error related to specified geometry - Calculation failed to converge
Started By : It97331
2 1908 Dec 4th 12:31 pm
It97331
undefined symbol: dsyev_
Started By : Kimnov
1 1061 Dec 4th 8:11 am
Kimnov
many TCE methods broken with 2eorb
Started By : Mernst
4 1704 Dec 3rd 6:44 am
Jhammond
hashv2: key not found with TCE and MP4
Started By : Mernst
1 1534 Nov 28th 11:43 pm
Jhammond
Is extraction of dipole moments from real-time TDDFT a Python command?1 2
Started By : Xiongyan21
30 9712 Nov 22nd 8:18 am
Mohammad hasan
vscf cycle crashing: could not allocate l_XTRIPV
Started By : Stanos4
3 1417 Nov 19th 10:32 am
Sean
VSXC DFT-functional didn't work
Started By : Vladimir
1 1470 Nov 16th 8:04 am
Edoapra
Denominator is very low in MRCC
Started By : Xiongyan21
1 1291 Nov 13th 2:58 am
Xiongyan21
warning: error on integrated density
Started By : Guest -
3 2872 Nov 11th 10:02 am
Edoapra
Running NWChem on 2 nodes takes more time than a single node
Started By : Extremis
5 2258 Nov 10th 8:58 am
Extremis
nwchem memory usage
Started By : Zyzhang
1 2352 Nov 5th 6:08 pm
Edoapra
Occupations of the irreducible representations
Started By : Hde
0 1022 Nov 5th 1:02 am
Hde
ccCa fails on Na, Mg
Started By : Drhaney
0 1243 Oct 30th 10:43 am
Drhaney
"freeze atomic" plus no valence electrons crashes CCSD
Started By : Mernst
0 1109 Oct 29th 7:00 pm
Mernst
RT-TDDFT memory usage
Started By : Extremis
1 1005 Oct 29th 6:58 am
Extremis
NEB calculations of Organic Molecules
Started By : Ab24g12
0 670 Oct 27th 4:22 am
Ab24g12
TD-DFT - units of transition moment
Started By : Mlundie
1 1074 Oct 26th 2:49 pm
Niri
Tddft_mxvec20.patch cannot be applied
Started By : Xiongyan21
2 1122 Oct 23rd 7:12 pm
Xiongyan21
LU failed in BW-MRCC for 4 roots and 4 references
Started By : Xiongyan21
2 1105 Oct 23rd 6:54 am
Xiongyan21

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