NWChem functionality

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Announcement's Replies Views Last Action
bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
Started By : Edoapra
0 4699 Jun 7th 3:53 pm
Edoapra
Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 6789 Dec 14th 1:51 pm
Edoapra

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Thread Title Replies Views Last Action
Energy decomposition analysis
Started By : Ohlincha
0 929 Aug 23rd 4:55 am
Ohlincha
Error!
Started By : Fatemeh
0 503 Aug 13th 11:25 pm
Fatemeh
e-density
Started By : Fatemeh
1 464 Aug 7th 11:19 pm
Fatemeh
Methodology for calculating J-couplings
Started By : Raul l
4 1898 Aug 6th 12:39 am
Inaki morao
dipole moment
Started By : Fatemeh
3 578 Jul 23rd 5:22 am
Fatemeh
Plane Wave Density Functional Theory and relativistic effects
Started By : Miro ilias
0 416 Jul 19th 12:02 pm
Miro ilias
fconly for spin-spin coupling
Started By : Ericj
0 466 Jul 10th 8:52 am
Ericj
Raman Intensity String Length
Started By : Rsiegel
1 601 Jun 14th 3:13 am
Sean
Screened Range-Separated Hybrid Functional
Started By : Leahbd
0 415 May 14th 3:56 am
Leahbd
ESP module
Started By : Chloe
8 3619 May 13th 11:13 pm
Tanghao
Does NWChem support DFT and CDFT to run in rarallel using OpenMP ?
Started By : Rangsiman
1 600 May 7th 8:22 am
Edoapra
Molecular (hyper)polarizability
Started By : Cma46
2 1008 May 4th 4:53 pm
Xiongyan21
Grid specification for dummy atoms
Started By : Bmoore17
3 2647 May 3rd 9:34 pm
Neo
4c integrals
Started By : Mdvorak
1 455 Apr 18th 9:38 am
Edoapra
Units of DPLOT Cube Output
Started By : Philly GT
1 572 Mar 30th 8:47 am
Edoapra
mepgs and MCSCF
Started By : Tunell
0 503 Feb 27th 2:42 am
Tunell
SO-DFT Property Calculation
Started By : Sparks
2 618 Feb 19th 2:29 am
Sparks
Molekel and Nwchem Ouput
Started By : Reoverstreet
5 3257 Feb 7th 9:53 am
Edoapra
Raman plot point number
Started By : Faklerus
6 854 Feb 1st 9:41 am
Edoapra
M06-2x and DISP v.4
Started By : Lmihael
3 886 Dec 4th 12:40 pm
Edoapra
Temperature Accelerated Molecular Dynamics
Started By : Silvio
0 520 Nov 10th 9:32 pm
Silvio
Relativistic spin-spin couplings
Started By : Hmsenn
1 694 Nov 2nd 12:53 pm
Niri
cvr_scaling and torsional angle
Started By : Sandile5
0 485 Oct 27th 6:30 pm
Sandile5
Excited States State Dipole Moment with TD-DFT
Started By : DouDou
7 2985 Oct 26th 5:36 am
P.partovi
alpha, beta and omega in LC-wPBEh functional
Started By : Sthomas
0 529 Oct 18th 11:25 am
Sthomas
Feature request: write entropy to RTDB
Started By : Drhaney
2 805 Aug 9th 6:43 pm
Drhaney

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