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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Thread Title Replies Views Last Action
dipole moment
3 892 Jul 23rd 6:22 am
Fatemeh
Plane Wave Density Functional Theory and relativistic effects
0 574 Jul 19th 1:02 pm
Miro ilias
fconly for spin-spin coupling
0 647 Jul 10th 9:52 am
Ericj
Raman Intensity String Length
1 856 Jun 14th 4:13 am
Sean
Screened Range-Separated Hybrid Functional
0 598 May 14th 4:56 am
Leahbd
ESP module
8 3895 May 14th 12:13 am
Tanghao
Does NWChem support DFT and CDFT to run in rarallel using OpenMP ?
1 805 May 7th 9:22 am
Edoapra
Molecular (hyper)polarizability
2 1494 May 4th 5:53 pm
Xiongyan21
Grid specification for dummy atoms
3 2882 May 3rd 10:34 pm
Neo
4c integrals
1 637 Apr 18th 10:38 am
Edoapra
Units of DPLOT Cube Output
1 797 Mar 30th 9:47 am
Edoapra
mepgs and MCSCF
0 695 Feb 27th 3:42 am
Tunell
SO-DFT Property Calculation
2 878 Feb 19th 3:29 am
Sparks
Molekel and Nwchem Ouput
5 3600 Feb 7th 10:53 am
Edoapra
Raman plot point number
6 1108 Feb 1st 10:41 am
Edoapra
M06-2x and DISP v.4
3 1099 Dec 4th 1:40 pm
Edoapra
Temperature Accelerated Molecular Dynamics
0 687 Nov 10th 10:32 pm
Silvio
Relativistic spin-spin couplings
1 894 Nov 2nd 1:53 pm
Niri
cvr_scaling and torsional angle
0 701 Oct 27th 7:30 pm
Sandile5
Excited States State Dipole Moment with TD-DFT
7 3363 Oct 26th 6:36 am
P.partovi
alpha, beta and omega in LC-wPBEh functional
0 710 Oct 18th 12:25 pm
Sthomas
Feature request: write entropy to RTDB
2 1025 Aug 9th 7:43 pm
Drhaney
VSCF - cubic and quartic anharmonicities
2 851 Jul 24th 5:39 am
Nicole
uniform background charge in plane-wave calculations?
0 1016 May 23rd 10:52 am
Kwaldner
Is it possible to calculate excited state of molecule by using Constrained TD-DFT ?
0 957 May 2nd 8:08 am
Rangsiman

Forum >> NWChem's corner >> NWChem functionality
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