NWChem functionality

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Announcement's Replies Views Last Action
Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra 		0 380 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
mepgs and MCSCF
Started By : Tunell 		0 42 Feb 27th 3:42 am
Tunell
SO-DFT Property Calculation
Started By : Sparks 		2 110 Feb 19th 3:29 am
Sparks
Molekel and Nwchem Ouput
Started By : Reoverstreet 		5 2418 Feb 7th 10:53 am
Edoapra
Raman plot point number
Started By : Faklerus 		6 249 Feb 1st 10:41 am
Edoapra
M06-2x and DISP v.4
Started By : Lmihael 		3 237 Dec 4th 1:40 pm
Edoapra
Temperature Accelerated Molecular Dynamics
Started By : Silvio 		0 95 Nov 10th 10:32 pm
Silvio
Relativistic spin-spin couplings
Started By : Hmsenn 		1 187 Nov 2nd 1:53 pm
Niri
cvr_scaling and torsional angle
Started By : Sandile5 		0 88 Oct 27th 7:30 pm
Sandile5
Excited States State Dipole Moment with TD-DFT
Started By : DouDou 		7 2156 Oct 26th 6:36 am
P.partovi
alpha, beta and omega in LC-wPBEh functional
Started By : Sthomas 		0 96 Oct 18th 12:25 pm
Sthomas
Feature request: write entropy to RTDB
Started By : Drhaney 		2 276 Aug 9th 7:43 pm
Drhaney
VSCF - cubic and quartic anharmonicities
Started By : Nicole 		2 241 Jul 24th 5:39 am
Nicole
uniform background charge in plane-wave calculations?
Started By : Kwaldner 		0 344 May 23rd 10:52 am
Kwaldner
Is it possible to calculate excited state of molecule by using Constrained TD-DFT ?
Started By : Rangsiman 		0 302 May 2nd 8:08 am
Rangsiman
NBOFILE with CCSD(T)
Started By : Dudektria 		0 314 Mar 7th 7:01 pm
Dudektria
Problem with optimization
Started By : Dudektria 		3 1115 Mar 3rd 5:55 am
Dudektria
problem with initial_path in neb calculation
Started By : Heully 		2 779 Feb 13th 5:31 am
Dudektria
Problem in modifying the subroutine
Started By : Toshiharu Higuchi 		13 807 Feb 11th 10:29 pm
Toshiharu Higuchi
COSMO-SMD Initialization (regarding solvent accessible surface area)1 2
Started By : Tsenf 		23 5665 Feb 2nd 8:59 am
Xiongyan21
Processing tools for Gaussian AIMD
Started By : Haji309 		3 565 Feb 1st 7:02 am
Sean
Question about calculate transition electric field
Started By : Ylniu 		4 479 Jan 22nd 12:47 am
Niri
Dplot question
Started By : Mark137 		3 565 Jan 22nd 12:37 am
Niri
Periodic boundary condition
Started By : Toshiharu Higuchi 		0 497 Jan 13th 7:56 pm
Toshiharu Higuchi
External electric field in RT-TDDFT
Started By : Toshiharu Higuchi 		4 432 Jan 13th 6:43 pm
Toshiharu Higuchi
cgmin and occup
Started By : Adu Zob 		0 501 Dec 16th 9:04 pm
Adu Zob

Forum >> NWChem's corner >> NWChem functionality
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