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bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
Started By : Edoapra
0 6867 Jun 7th 3:53 pm
Edoapra
Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 9192 Dec 14th 1:51 pm
Edoapra

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Thread Title Replies Views Last Action
CCSD(2) keyword
Started By : P99
2 1805 Nov 10th 10:35 pm
P99
single point dft energy calculation gives different energies with and without noscf tag
Started By : Nwchemy
2 2112 Nov 7th 8:36 pm
Nwchemy
Printing MO integrals from MP2?
Started By : Cmjohns6
0 1112 Nov 4th 5:28 pm
Cmjohns6
S^2 values from SO-DFT calculations
Started By : GuidoG
0 1270 Nov 4th 2:08 am
GuidoG
Geometry dependent GIAO NMR calculation error
Started By : Kristaps
3 1865 Nov 4th 1:58 am
Kristaps
choice of basis set for amino acid
Started By : Neo
0 1066 Nov 3rd 4:53 am
Neo
diis alternative?
Started By : Nwchemy
0 1422 Nov 1st 5:35 pm
Nwchemy
diis stops after 100 scf runs
Started By : Nwchemy
0 1261 Nov 1st 5:15 pm
Nwchemy
> Plutonium
Started By : P99
0 1491 Oct 22nd 1:16 pm
P99
nbofile
Started By : P99
1 1432 Oct 16th 8:54 am
Rintontin
problem using def2-sv(p) basis
Started By : Mhiranya
2 1966 Oct 14th 8:07 am
Edoapra
optimization fluctuating and running out of cycles
Started By : Jbaltrus
1 1214 Oct 8th 12:37 pm
Jbaltrus
Velocity units geometry
Started By : Ars
0 1181 Oct 6th 9:37 am
Ars
About Patching Nwchem-6.5
Started By : Rintontin
7 1684 Oct 5th 10:06 am
Rafapa
Installation of nwchem 6.3 version
Started By : Uday
4 1434 Oct 2nd 2:50 am
Nisheal
optimization with light atoms
Started By : P99
5 1482 Sep 29th 8:57 pm
P99
Handling of space groups
Started By : P99
2 1552 Sep 27th 8:48 am
P99
SCS-CCSD optimization
Started By : P99
1 1702 Sep 25th 12:40 pm
Edoapra
Problem with CCSDT(2)_Q
Started By : P99
8 2280 Sep 23rd 12:07 am
P99
MO analysis
Started By : Extremis
0 1394 Sep 21st 12:08 pm
Extremis
SO-DFT stability
Started By : Yjiao03
5 1653 Sep 19th 2:27 pm
Yjiao03
NWChem 6.5 has been released
Started By : Karol
0 10483 Sep 15th 10:02 am
Karol
NWChem/Blue gene p/DFT/Density Fitting
Started By : Yury
0 1445 Sep 11th 2:23 am
Yury
Nbo
Started By : Zzdbl520
1 1816 Sep 11th 1:29 am
Zzdbl520
CRENBL spin-orbit ECP
Started By : Yjiao03
2 2863 Sep 10th 6:28 pm
Yjiao03

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