NWChem functionality

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Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 544 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
Molecular (hyper)polarizability
Started By : Cma46
0 11 Apr 23rd 2:00 am
Cma46
4c integrals
Started By : Mdvorak
1 21 Apr 18th 10:38 am
Edoapra
ESP module
Started By : Chloe
7 2791 Apr 14th 4:41 am
Hjuinj
COSMO directive failing in NWChem Revision 29289
Started By : Lrdev
1 63 Apr 13th 9:42 am
Edoapra
Units of DPLOT Cube Output
Started By : Philly GT
1 47 Mar 30th 9:47 am
Edoapra
mepgs and MCSCF
Started By : Tunell
0 68 Feb 27th 3:42 am
Tunell
SO-DFT Property Calculation
Started By : Sparks
2 142 Feb 19th 3:29 am
Sparks
Molekel and Nwchem Ouput
Started By : Reoverstreet
5 2500 Feb 7th 10:53 am
Edoapra
Raman plot point number
Started By : Faklerus
6 280 Feb 1st 10:41 am
Edoapra
M06-2x and DISP v.4
Started By : Lmihael
3 284 Dec 4th 1:40 pm
Edoapra
Temperature Accelerated Molecular Dynamics
Started By : Silvio
0 136 Nov 10th 10:32 pm
Silvio
Relativistic spin-spin couplings
Started By : Hmsenn
1 219 Nov 2nd 1:53 pm
Niri
cvr_scaling and torsional angle
Started By : Sandile5
0 123 Oct 27th 7:30 pm
Sandile5
Excited States State Dipole Moment with TD-DFT
Started By : DouDou
7 2229 Oct 26th 6:36 am
P.partovi
alpha, beta and omega in LC-wPBEh functional
Started By : Sthomas
0 136 Oct 18th 12:25 pm
Sthomas
Feature request: write entropy to RTDB
Started By : Drhaney
2 325 Aug 9th 7:43 pm
Drhaney
VSCF - cubic and quartic anharmonicities
Started By : Nicole
2 289 Jul 24th 5:39 am
Nicole
uniform background charge in plane-wave calculations?
Started By : Kwaldner
0 422 May 23rd 10:52 am
Kwaldner
Is it possible to calculate excited state of molecule by using Constrained TD-DFT ?
Started By : Rangsiman
0 325 May 2nd 8:08 am
Rangsiman
NBOFILE with CCSD(T)
Started By : Dudektria
0 345 Mar 7th 7:01 pm
Dudektria
Problem with optimization
Started By : Dudektria
3 1230 Mar 3rd 5:55 am
Dudektria
problem with initial_path in neb calculation
Started By : Heully
2 823 Feb 13th 5:31 am
Dudektria
Problem in modifying the subroutine
Started By : Toshiharu Higuchi
13 902 Feb 11th 10:29 pm
Toshiharu Higuchi
COSMO-SMD Initialization (regarding solvent accessible surface area)1 2
Started By : Tsenf
23 6067 Feb 2nd 8:59 am
Xiongyan21
Processing tools for Gaussian AIMD
Started By : Haji309
3 626 Feb 1st 7:02 am
Sean

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