NWChem functionality

From NWChem

Topics related to current and future functionality of NWChem
Jump to: navigation, search

Announcement's Replies Views Last Action
Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 263 Dec 14th 1:51 pm
Edoapra

Jump to page 12345678Next 25Last
Thread Title Replies Views Last Action
SO-DFT Property Calculation
Started By : Sparks
2 57 Feb 19th 2:29 am
Sparks
Molekel and Nwchem Ouput
Started By : Reoverstreet
5 2350 Feb 7th 9:53 am
Edoapra
Raman plot point number
Started By : Faklerus
6 218 Feb 1st 9:41 am
Edoapra
M06-2x and DISP v.4
Started By : Lmihael
3 191 Dec 4th 12:40 pm
Edoapra
Temperature Accelerated Molecular Dynamics
Started By : Silvio
0 79 Nov 10th 9:32 pm
Silvio
Relativistic spin-spin couplings
Started By : Hmsenn
1 146 Nov 2nd 12:53 pm
Niri
cvr_scaling and torsional angle
Started By : Sandile5
0 67 Oct 27th 6:30 pm
Sandile5
Excited States State Dipole Moment with TD-DFT
Started By : DouDou
7 2103 Oct 26th 5:36 am
P.partovi
alpha, beta and omega in LC-wPBEh functional
Started By : Sthomas
0 75 Oct 18th 11:25 am
Sthomas
Feature request: write entropy to RTDB
Started By : Drhaney
2 225 Aug 9th 6:43 pm
Drhaney
VSCF - cubic and quartic anharmonicities
Started By : Nicole
2 216 Jul 24th 4:39 am
Nicole
uniform background charge in plane-wave calculations?
Started By : Kwaldner
0 296 May 23rd 9:52 am
Kwaldner
Is it possible to calculate excited state of molecule by using Constrained TD-DFT ?
Started By : Rangsiman
0 265 May 2nd 7:08 am
Rangsiman
NBOFILE with CCSD(T)
Started By : Dudektria
0 284 Mar 7th 6:01 pm
Dudektria
Problem with optimization
Started By : Dudektria
3 1029 Mar 3rd 4:55 am
Dudektria
problem with initial_path in neb calculation
Started By : Heully
2 731 Feb 13th 4:31 am
Dudektria
Problem in modifying the subroutine
Started By : Toshiharu Higuchi
13 730 Feb 11th 9:29 pm
Toshiharu Higuchi
COSMO-SMD Initialization (regarding solvent accessible surface area)1 2
Started By : Tsenf
23 5339 Feb 2nd 7:59 am
Xiongyan21
Processing tools for Gaussian AIMD
Started By : Haji309
3 510 Feb 1st 6:02 am
Sean
Question about calculate transition electric field
Started By : Ylniu
4 430 Jan 21st 11:47 pm
Niri
Dplot question
Started By : Mark137
3 484 Jan 21st 11:37 pm
Niri
Periodic boundary condition
Started By : Toshiharu Higuchi
0 449 Jan 13th 6:56 pm
Toshiharu Higuchi
External electric field in RT-TDDFT
Started By : Toshiharu Higuchi
4 392 Jan 13th 5:43 pm
Toshiharu Higuchi
cgmin and occup
Started By : Adu Zob
0 459 Dec 16th 8:04 pm
Adu Zob
cpsi_data_alloc: out of heap memory 0
Started By : Alankar86
1 685 Nov 23rd 10:35 am
Alankar86

Forum >> NWChem's corner >> NWChem functionality
Jump to page 12345678Next 25Last



Who's here now Members 2 Guests 1 Bots/Crawler 2
AnneBrent6, UweLandry0


AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC