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
Convergence problem with tiny molecule
5 2411 Dec 12th 1:29 am
Xiongyan21
Large couplings for ET calcs
9 4539 Dec 6th 8:46 am
YALDA88
Apparent bug in MP3 portion of MP4 calculation1 2
17 7570 Dec 5th 8:28 pm
Xiongyan21
Error related to specified geometry - Calculation failed to converge
2 2358 Dec 4th 12:31 pm
It97331
undefined symbol: dsyev_
1 1306 Dec 4th 8:11 am
Kimnov
many TCE methods broken with 2eorb
4 2009 Dec 3rd 6:44 am
Jhammond
hashv2: key not found with TCE and MP4
1 1770 Nov 28th 11:43 pm
Jhammond
Is extraction of dipole moments from real-time TDDFT a Python command?1 2
30 11135 Nov 22nd 8:18 am
Mohammad hasan
vscf cycle crashing: could not allocate l_XTRIPV
3 1728 Nov 19th 10:32 am
Sean
VSXC DFT-functional didn't work
1 1713 Nov 16th 8:04 am
Edoapra
Denominator is very low in MRCC
1 1491 Nov 13th 2:58 am
Xiongyan21
warning: error on integrated density
3 3086 Nov 11th 10:02 am
Edoapra
Running NWChem on 2 nodes takes more time than a single node
5 2669 Nov 10th 8:58 am
Extremis
nwchem memory usage
1 2933 Nov 5th 6:08 pm
Edoapra
Occupations of the irreducible representations
0 1202 Nov 5th 1:02 am
Hde
ccCa fails on Na, Mg
0 1531 Oct 30th 10:43 am
Drhaney
"freeze atomic" plus no valence electrons crashes CCSD
0 1283 Oct 29th 7:00 pm
Mernst
RT-TDDFT memory usage
1 1212 Oct 29th 6:58 am
Extremis
NEB calculations of Organic Molecules
0 794 Oct 27th 4:22 am
Ab24g12
TD-DFT - units of transition moment
1 1236 Oct 26th 2:49 pm
Niri
Tddft_mxvec20.patch cannot be applied
2 1334 Oct 23rd 7:12 pm
Xiongyan21
LU failed in BW-MRCC for 4 roots and 4 references
2 1293 Oct 23rd 6:54 am
Xiongyan21
Problems with running MD tests
4 2101 Oct 22nd 5:47 am
Anastasia.phys
Reducing disk io in PSPW module
0 802 Oct 21st 12:25 pm
Kwbent
Better memory allocations
0 1026 Oct 21st 10:54 am
WillEverett
XYG3 functional for large system convergence
1 1460 Oct 21st 9:20 am
Edoapra

Forum >> NWChem's corner >> Running NWChem
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