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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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
SO-DFT and dplot
2 1164 Oct 21st 1:23 am
Mlundie
gradient units
0 978 Oct 19th 10:53 am
Mdsimulation
ab initio dynamics
0 903 Oct 19th 5:17 am
Mdsimulation
NWChem 6.6beta test
3 1473 Oct 19th 12:28 am
KAZat
cphf_solve2:SCF residual greater than 1d-2: What's this mean?
3 3766 Oct 15th 1:08 pm
Gomez77
small Ni cluster convergence
9 1714 Oct 14th 8:01 pm
Xiongyan21
open shell mp2 directive
3 1471 Oct 13th 1:46 pm
Edoapra
Increasing number of iterations
2 2131 Oct 13th 12:28 am
Xiongyan21
me = 0 Eigenvector 17 failed to convergve in inv_it3
0 743 Oct 10th 3:22 am
Yoge
convergence issue for a small Zn cluster
2 1196 Sep 23rd 11:11 am
Holyriver6
arm chair CNT cannot converge
2 1156 Sep 23rd 10:26 am
Holyriver6
can we have pseudopotentials with atomic basis sets
2 1436 Sep 21st 8:11 am
Holyriver6
number of excited states in mcscf
0 766 Sep 19th 7:43 pm
Vitoversace
nwchem can't find libmpi_f90.so.1
1 3316 Sep 11th 1:34 pm
Edoapra
Geometry optimization with DFT-D3
4 2107 Sep 2nd 6:59 am
Bob79
BSSE and MP2 part error XYG3 functional
6 2459 Sep 1st 10:47 am
Guillaume
Memory UHF-based TCE
2 1306 Aug 31st 8:52 pm
Yjiao03
SO-DFT single point convergence problem
0 1104 Aug 27th 1:20 pm
Navneet
TCE error
1 1403 Aug 24th 4:42 pm
Edoapra
electronic coupling from CDFT
11 4538 Aug 24th 11:47 am
Edoapra

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