NWChem functionality

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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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pressure in thermo calculations
0 1992 Jun 20th 10:14 pm
Jbaltrus
Plot atomic orbitals
2 2301 Jun 7th 1:31 am
Alessandro.chiesa
Spherical vs cartesian basis sets
2 6528 Jun 7th 12:08 am
Jhammond
A question about MP2 energy gradient
2 2597 Jun 7th 12:03 am
Jhammond
OLYP method
1 2032 Jun 3rd 6:08 pm
Edoapra
Is there an RTDB call to get the coordinates from the input file?
0 1757 Jun 2nd 2:59 pm
WillEverett
BAND GAP
0 1930 Jun 2nd 1:38 pm
Alfcanova
DFT-D3 (vdW 3) Question
3 3702 May 30th 12:39 pm
Bert
Electron-Transfer (ET) method added to PSPW
0 1812 May 29th 2:03 pm
Quantiz
Plane wave DFT- crystal optimizations
1 2838 May 29th 11:48 am
Bert
Geometry Optimization with COSMO
8 4593 May 24th 11:54 am
Bert
tr_tddft and plotting
2 1752 May 23rd 2:58 am
Heully
hyperfine parameters in nwpw
1 1834 May 20th 4:20 pm
Niri
Off-diagonal Dipole Moment Elements betwen Excited States
2 2052 May 9th 10:03 am
DouDou
Point-Charge--Freq
1 1904 May 7th 12:21 pm
Bert
Orbitals of a molecule enclosed by charged points
4 2376 Apr 30th 9:17 am
Bert
CASPT2 methode for nwchem
1 2605 Apr 30th 9:10 am
Bert
COSMO surface and volume
0 2665 Apr 4th 5:31 am
EugeneP
extract localized orbitals
5 3360 Mar 21st 12:54 am
Boulange
DNTMC
2 2128 Mar 8th 10:47 am
Mef362
DFT-D in nwchem
3 2444 Mar 6th 6:52 am
Strutynski.karol
Bulk modulus.
2 2238 Feb 1st 8:18 am
Davis68
ZORA/SOC/Spin_Orbit PSP?
0 2384 Jan 31st 1:56 pm
Davis68
Contribution of one atom in specific MO
10 3422 Jan 19th 6:52 pm
Afonari
Local Density of States in k-space?
0 2047 Jan 10th 4:07 am
Pecsabi

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