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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undefined symbol: dsyev_
1 1305 Dec 4th 8:11 am
Kimnov
many TCE methods broken with 2eorb
4 2008 Dec 3rd 6:44 am
Jhammond
hashv2: key not found with TCE and MP4
1 1769 Nov 28th 11:43 pm
Jhammond
Is extraction of dipole moments from real-time TDDFT a Python command?1 2
30 11129 Nov 22nd 8:18 am
Mohammad hasan
vscf cycle crashing: could not allocate l_XTRIPV
3 1727 Nov 19th 10:32 am
Sean
VSXC DFT-functional didn't work
1 1712 Nov 16th 8:04 am
Edoapra
Denominator is very low in MRCC
1 1490 Nov 13th 2:58 am
Xiongyan21
warning: error on integrated density
3 3085 Nov 11th 10:02 am
Edoapra
Running NWChem on 2 nodes takes more time than a single node
5 2668 Nov 10th 8:58 am
Extremis
nwchem memory usage
1 2932 Nov 5th 6:08 pm
Edoapra
Occupations of the irreducible representations
0 1201 Nov 5th 1:02 am
Hde
ccCa fails on Na, Mg
0 1530 Oct 30th 10:43 am
Drhaney
"freeze atomic" plus no valence electrons crashes CCSD
0 1282 Oct 29th 7:00 pm
Mernst
RT-TDDFT memory usage
1 1211 Oct 29th 6:58 am
Extremis
NEB calculations of Organic Molecules
0 793 Oct 27th 4:22 am
Ab24g12
TD-DFT - units of transition moment
1 1235 Oct 26th 2:49 pm
Niri
Tddft_mxvec20.patch cannot be applied
2 1333 Oct 23rd 7:12 pm
Xiongyan21
LU failed in BW-MRCC for 4 roots and 4 references
2 1292 Oct 23rd 6:54 am
Xiongyan21
Problems with running MD tests
4 2100 Oct 22nd 5:47 am
Anastasia.phys
Reducing disk io in PSPW module
0 801 Oct 21st 12:25 pm
Kwbent
Better memory allocations
0 1025 Oct 21st 10:54 am
WillEverett
XYG3 functional for large system convergence
1 1459 Oct 21st 9:20 am
Edoapra
SO-DFT and dplot
2 1163 Oct 21st 1:23 am
Mlundie
gradient units
0 977 Oct 19th 10:53 am
Mdsimulation
ab initio dynamics
0 902 Oct 19th 5:17 am
Mdsimulation

Forum >> NWChem's corner >> Running NWChem
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