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Displaying 25 results for: Niri Posts
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Thread Title Replies Views Last Action Forum
rt-TDDFT and OCCUP
Started By : Andreas
7 7295 Aug 7th 5:39 am
Fatemeh
General Topics
Methodology for calculating J-couplings
Started By : Raul l
4 1287 Aug 6th 1:39 am
Inaki morao
NWChem functionality
dipole moment
Started By : Fatemeh
3 82 Jul 23rd 6:22 am
Fatemeh
NWChem functionality
Eigenvectors failed to converge in nwChem 6.8
Started By : Agemuend
6 186 Jun 7th 10:48 am
Edoapra
Feedback
projecting vectors with SODFT
Started By : Lixpas
2 78 May 25th 1:56 am
Lixpas
Running NWChem
SCAN meta-GGA functional
Started By : Bsantra
1 143 May 24th 8:11 am
Niri
NWChem functionality
Problem restarting a TDDFT calculation using VEM implicit solvent
Started By : Lrdev
2 168 Apr 30th 9:22 am
Lrdev
General Topics
ROHF RPA TDDFT Excited Energies Calculation of Sc Failed on Mac using PBE0 and aug-cc-pvdz
Started By : Xiongyan21
10 578 Apr 20th 3:12 am
Xiongyan21
Running NWChem
sample qmd input from nwchem official page does not work
Started By : Jtrkiller2018
3 188 Apr 3rd 10:01 am
Edoapra
Running NWChem
SODFT collinear or non-collinear xc contribution?
Started By : Jacques D
2 189 Mar 21st 2:47 am
Jacques D
General Topics
SO-DFT Property Calculation
Started By : Sparks
2 221 Feb 19th 3:29 am
Sparks
NWChem functionality
DFT calculations with fractional numbers of electrons
Started By : Superrice
1 292 Feb 9th 6:54 pm
Niri
Running NWChem
Langevin thermostat for Gaussian basis AIMD equilibrates higher than target temperature
Started By : Salle008
6 302 Jan 31st 4:40 pm
Salle008
Running NWChem
Calculation of SO-Potential from ECP?
Started By : Sparks
4 191 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
1 209 Nov 7th 11:43 am
Niri
Running NWChem
Relativistic spin-spin couplings
Started By : Hmsenn
1 320 Nov 2nd 1:53 pm
Niri
NWChem functionality
Excited States State Dipole Moment with TD-DFT
Started By : DouDou
7 2427 Oct 26th 6:36 am
P.partovi
NWChem functionality
Calculation of reaction barrier height.
Started By : Bikash Patra
1 459 Jun 16th 11:29 am
Bikash Patra
General Topics
TDDFT error
Started By : Marcel
2 450 Apr 13th 2:09 am
Marcel
Running NWChem
Problem in modifying the subroutine
Started By : Toshiharu Higuchi
13 1143 Feb 11th 10:29 pm
Toshiharu Higuchi
NWChem functionality
COSMO-SMD Initialization (regarding solvent accessible surface area)1 2
Started By : Tsenf
23 6940 Feb 2nd 8:59 am
Xiongyan21
NWChem functionality
Question about calculate transition electric field
Started By : Ylniu
4 641 Jan 22nd 12:47 am
Niri
NWChem functionality
Dplot question
Started By : Mark137
3 763 Jan 22nd 12:37 am
Niri
NWChem functionality
ZORA in nwchem
Started By : Guest -
4 3690 Jan 17th 3:55 am
JLV
General Topics
rt-tdft example: Water TD-PBE0 resonant excitation
Started By : Mouse
1 888 Sep 29th 2:22 pm
Niri
Feedback
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