NWChem functionality

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Topics related to current and future functionality of NWChem
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Announcement's Replies Views Last Action
Locked Sticky: Website shutting down. Moving forum to google groups
Started By : Edoapra
0 1013 Jun 18th 5:01 pm
Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
Started By : Edoapra
0 13319 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
undocumented: DFT virtual spectrum vspec
Started By : Mernst
3 2556 Oct 25th 11:58 am
Mlundie
TD-DFT - units of transition moment
Started By : Mlundie
0 1189 Oct 24th 1:37 am
Mlundie
Charged interstitial atom
Started By : AlexanderLV
6 2253 Sep 16th 12:51 am
AlexanderLV
Is GIAO implemented in optical rotation with any gauge representation?
Started By : Kyle
1 1191 Sep 10th 5:21 pm
Niri
nwmolden.F
Started By : Vladimir
2 2036 Sep 8th 3:17 pm
Jhammond
Trajectory Conversion
Started By : Saeed1
0 1472 Aug 8th 6:23 am
Saeed1
DFT Broken-symmetry for molecules with multiple unpaired electrons
Started By : Dot matrix madness
4 3746 Jul 29th 1:29 pm
Edoapra
Applicability to metal coordinated azole transition state energies
Started By : Dek
0 1375 Jul 26th 9:55 pm
Dek
Rotation Entropy for non-Abelian point group sym and CC-methods.
Started By : Vladimir
5 2846 Jul 15th 9:28 pm
Vladimir
Does the TCE officially support QCISD(T)?
Started By : Mernst
5 3142 Jul 14th 12:16 pm
Drhaney
How to obtain the gshift tensor
Started By : Cjinf0614
0 1518 Jul 10th 12:30 am
Cjinf0614
NEB Using Internal Coordinates?
Started By : Rpmuller
3 2744 Jul 7th 6:48 am
Williamt
Time scaling of NWChem
Started By : Ph1130835
0 1556 Jul 2nd 5:31 am
Ph1130835
Bond Breaking in MD
Started By : Saeed1
0 1805 Jun 22nd 5:49 am
Saeed1
User-defined External Potential
Started By : Bob79
0 1333 Jun 22nd 12:29 am
Bob79
Hamiltonian Matrix
Started By : Ph1130835
0 1355 Jun 15th 5:11 am
Ph1130835
Gaussian-N composite thermochemical methods
Started By : Drhaney
4 4217 May 31st 3:33 pm
Mernst
Adding a charge to a DFT calculation
Started By : Alessandro.chiesa
2 2446 May 7th 5:03 am
Dot matrix madness
Many, MANY imaginary modes
Started By : MSiebert
2 2668 Apr 29th 8:11 am
Pdpatel
xps simulation
Started By : Mottarello
2 4161 Apr 23rd 5:01 am
Amsilva
density fitting in TDDFT didn't work with symmetry
Started By : Vladimir
3 2039 Apr 7th 11:35 pm
Vladimir
Geometry optimization
Started By : Alessandro.chiesa
0 1497 Apr 2nd 6:42 am
Alessandro.chiesa
Molecules with odd number of electrons
Started By : Alessandro.chiesa
0 1568 Apr 1st 11:57 pm
Alessandro.chiesa
a
Started By : Saeed1
0 2029 Mar 16th 8:36 am
Saeed1
data distribution and work distribution
Started By : Oleandro
0 1764 Mar 9th 9:13 am
Oleandro
NBO functionality
Started By : Mpol
0 2155 Feb 13th 3:14 am
Mpol

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