(163) Search Results

From NWChem

Displaying 25 results for: Niri Posts
Jump to: navigation, search

Thread Title Replies Views Last Action Forum
Realtivistic NMR with Spin-Orbit Coupling
Started By : Ann17
3 140 Jun 5th 10:44 am
Niri
NWChem functionality
restart RT-TDDFT
Started By : Mc47
2 878 May 16th 6:33 am
Shima
Running NWChem
Difference in requesting LC-PBE0 and LC-wPBEh functionals?
Started By : Heimel
4 3395 May 6th 8:38 am
Chandra2055
NWChem functionality
short range + long range wPBE
Started By : Zilong
5 1295 May 3rd 11:40 am
Chandra2055
NWChem functionality
Fail to find targeted root when running tddft geometry optimization
Started By : Kaihong
3 497 Aug 29th 8:33 pm
Kaihong
General Topics
SCAN meta-GGA functional
Started By : Bsantra
5 1621 Jul 22nd 11:58 am
Edoapra
NWChem functionality
Restarting Hessian Calculation
Started By : Himadride
5 2929 Jun 24th 9:38 am
Seebol
Running NWChem
ROHF RPA TDDFT Excited Energies Calculation of Sc Failed on Mac using PBE0 and aug-cc-pvdz
Started By : Xiongyan21
11 1742 Mar 10th 8:57 am
Xiongyan21
Running NWChem
ZORA in nwchem
Started By : Guest -
5 4743 Oct 19th 10:43 am
Sassy
General Topics
rt-TDDFT and OCCUP
Started By : Andreas
8 8631 Aug 20th 6:12 am
Xiongyan21
General Topics
Methodology for calculating J-couplings
Started By : Raul l
4 2145 Aug 6th 1:39 am
Inaki morao
NWChem functionality
dipole moment
Started By : Fatemeh
3 848 Jul 23rd 6:22 am
Fatemeh
NWChem functionality
projecting vectors with SODFT
Started By : Lixpas
2 584 May 25th 1:56 am
Lixpas
Running NWChem
Eigenvectors failed to converge in nwChem 6.8
Started By : Agemuend
7 2294 May 24th 3:07 am
Agemuend
Feedback
Problem restarting a TDDFT calculation using VEM implicit solvent
Started By : Lrdev
2 854 Apr 30th 9:22 am
Lrdev
General Topics
sample qmd input from nwchem official page does not work
Started By : Jtrkiller2018
3 855 Apr 3rd 10:01 am
Edoapra
Running NWChem
SODFT collinear or non-collinear xc contribution?
Started By : Jacques D
2 789 Mar 21st 2:47 am
Jacques D
General Topics
SO-DFT Property Calculation
Started By : Sparks
2 815 Feb 19th 3:29 am
Sparks
NWChem functionality
DFT calculations with fractional numbers of electrons
Started By : Superrice
1 865 Feb 9th 6:54 pm
Niri
Running NWChem
Langevin thermostat for Gaussian basis AIMD equilibrates higher than target temperature
Started By : Salle008
6 1082 Jan 31st 4:40 pm
Salle008
Running NWChem
Calculation of SO-Potential from ECP?
Started By : Sparks
4 814 Jan 19th 10:25 am
Sparks
Running NWChem
'Unrecognized pseudopotential 911' error while running Eu3+ complex with Stuttgart large core ECP
Started By : Sriram.gs.1987
1 697 Nov 7th 11:43 am
Niri
Running NWChem
Relativistic spin-spin couplings
Started By : Hmsenn
1 849 Nov 2nd 1:53 pm
Niri
NWChem functionality
Excited States State Dipole Moment with TD-DFT
Started By : DouDou
7 3308 Oct 26th 6:36 am
P.partovi
NWChem functionality
Calculation of reaction barrier height.
Started By : Bikash Patra
1 979 Jun 16th 11:29 am
Bikash Patra
General Topics
Jump to page 1234567Next 25Last

Who's here now Members 0 Guests 0 Bots/Crawler 0


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