General Topics

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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
Geometry dependent GIAO NMR calculation error
3 2014 Nov 4th 2:58 am
Kristaps
choice of basis set for amino acid
0 1164 Nov 3rd 5:53 am
Neo
diis alternative?
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Nwchemy
diis stops after 100 scf runs
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> Plutonium
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P99
nbofile
1 1583 Oct 16th 9:54 am
Rintontin
problem using def2-sv(p) basis
2 2151 Oct 14th 9:07 am
Edoapra
optimization fluctuating and running out of cycles
1 1323 Oct 8th 1:37 pm
Jbaltrus
Velocity units geometry
0 1297 Oct 6th 10:37 am
Ars
About Patching Nwchem-6.5
7 1814 Oct 5th 11:06 am
Rafapa
Installation of nwchem 6.3 version
4 1536 Oct 2nd 3:50 am
Nisheal
optimization with light atoms
5 1632 Sep 29th 9:57 pm
P99
Handling of space groups
2 1698 Sep 27th 9:48 am
P99
SCS-CCSD optimization
1 1860 Sep 25th 1:40 pm
Edoapra
Problem with CCSDT(2)_Q
8 2474 Sep 23rd 1:07 am
P99
MO analysis
0 1512 Sep 21st 1:08 pm
Extremis
SO-DFT stability
5 1783 Sep 19th 3:27 pm
Yjiao03
NWChem 6.5 has been released
0 10598 Sep 15th 11:02 am
Karol
NWChem/Blue gene p/DFT/Density Fitting
0 1549 Sep 11th 3:23 am
Yury
Nbo
1 1932 Sep 11th 2:29 am
Zzdbl520
CRENBL spin-orbit ECP
2 3058 Sep 10th 7:28 pm
Yjiao03
How to intelligently define parameters for "disp" in DFT calculation?
0 1228 Sep 9th 9:07 am
Kpelzer
New user needing help with NWChem
4 3210 Sep 7th 1:07 am
LonelySpooky
EA/IP-EOM-CC Implemented in nwchem?
4 2710 Sep 5th 10:19 am
Karol
unable to locate singlet diradical in NWChem
1 1575 Sep 3rd 1:02 pm
Edoapra

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