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: NWChem 6.8 available for dowload
Started By : Edoapra
0 2242 Dec 14th 2:51 pm
Edoapra

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Screened Range-Separated Hybrid Functional
Started By : Leahbd
0 211 May 14th 4:56 am
Leahbd
ESP module
Started By : Chloe
8 3313 May 14th 12:13 am
Tanghao
Does NWChem support DFT and CDFT to run in rarallel using OpenMP ?
Started By : Rangsiman
1 378 May 7th 9:22 am
Edoapra
Molecular (hyper)polarizability
Started By : Cma46
2 546 May 4th 5:53 pm
Xiongyan21
Grid specification for dummy atoms
Started By : Bmoore17
3 2446 May 3rd 10:34 pm
Neo
4c integrals
Started By : Mdvorak
1 263 Apr 18th 10:38 am
Edoapra
Units of DPLOT Cube Output
Started By : Philly GT
1 352 Mar 30th 9:47 am
Edoapra
mepgs and MCSCF
Started By : Tunell
0 300 Feb 27th 3:42 am
Tunell
SO-DFT Property Calculation
Started By : Sparks
2 395 Feb 19th 3:29 am
Sparks
Molekel and Nwchem Ouput
Started By : Reoverstreet
5 2972 Feb 7th 10:53 am
Edoapra
Raman plot point number
Started By : Faklerus
6 577 Feb 1st 10:41 am
Edoapra
M06-2x and DISP v.4
Started By : Lmihael
3 624 Dec 4th 1:40 pm
Edoapra
Temperature Accelerated Molecular Dynamics
Started By : Silvio
0 342 Nov 10th 10:32 pm
Silvio
Relativistic spin-spin couplings
Started By : Hmsenn
1 502 Nov 2nd 1:53 pm
Niri
cvr_scaling and torsional angle
Started By : Sandile5
0 301 Oct 27th 7:30 pm
Sandile5
Excited States State Dipole Moment with TD-DFT
Started By : DouDou
7 2666 Oct 26th 6:36 am
P.partovi
alpha, beta and omega in LC-wPBEh functional
Started By : Sthomas
0 328 Oct 18th 12:25 pm
Sthomas
Feature request: write entropy to RTDB
Started By : Drhaney
2 581 Aug 9th 7:43 pm
Drhaney
VSCF - cubic and quartic anharmonicities
Started By : Nicole
2 492 Jul 24th 5:39 am
Nicole
uniform background charge in plane-wave calculations?
Started By : Kwaldner
0 663 May 23rd 10:52 am
Kwaldner
Is it possible to calculate excited state of molecule by using Constrained TD-DFT ?
Started By : Rangsiman
0 604 May 2nd 8:08 am
Rangsiman
NBOFILE with CCSD(T)
Started By : Dudektria
0 560 Mar 7th 7:01 pm
Dudektria
Problem with optimization
Started By : Dudektria
3 1867 Mar 3rd 5:55 am
Dudektria
problem with initial_path in neb calculation
Started By : Heully
2 1107 Feb 13th 5:31 am
Dudektria
Problem in modifying the subroutine
Started By : Toshiharu Higuchi
13 1361 Feb 11th 10:29 pm
Toshiharu Higuchi
COSMO-SMD Initialization (regarding solvent accessible surface area)1 2
Started By : Tsenf
23 8244 Feb 2nd 8:59 am
Xiongyan21

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