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Displaying 25 results for: Niri Posts
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Thread Title Replies Views Last Action Forum
ROHF RPA TDDFT Excited Energies Calculation of Sc Failed on Mac using PBE0 and aug-cc-pvdz
Started By : Xiongyan21
10 348 Apr 20th 3:12 am
Xiongyan21
Running NWChem
sample qmd input from nwchem official page does not work
Started By : Jtrkiller2018
3 68 Apr 3rd 10:01 am
Edoapra
Running NWChem
SODFT collinear or non-collinear xc contribution?
Started By : Jacques D
2 84 Mar 21st 2:47 am
Jacques D
General Topics
SO-DFT Property Calculation
Started By : Sparks
2 140 Feb 19th 3:29 am
Sparks
NWChem functionality
DFT calculations with fractional numbers of electrons
Started By : Superrice
1 199 Feb 9th 6:54 pm
Niri
Running NWChem
Langevin thermostat for Gaussian basis AIMD equilibrates higher than target temperature
Started By : Salle008
6 191 Jan 31st 4:40 pm
Salle008
Running NWChem
Calculation of SO-Potential from ECP?
Started By : Sparks
4 110 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
1 117 Nov 7th 11:43 am
Niri
Running NWChem
Relativistic spin-spin couplings
Started By : Hmsenn
1 216 Nov 2nd 1:53 pm
Niri
NWChem functionality
Excited States State Dipole Moment with TD-DFT
Started By : DouDou
7 2213 Oct 26th 6:36 am
P.partovi
NWChem functionality
Calculation of reaction barrier height.
Started By : Bikash Patra
1 375 Jun 16th 11:29 am
Bikash Patra
General Topics
TDDFT error
Started By : Marcel
2 337 Apr 13th 2:09 am
Marcel
Running NWChem
Problem in modifying the subroutine
Started By : Toshiharu Higuchi
13 886 Feb 11th 10:29 pm
Toshiharu Higuchi
NWChem functionality
COSMO-SMD Initialization (regarding solvent accessible surface area)1 2
Started By : Tsenf
23 6043 Feb 2nd 8:59 am
Xiongyan21
NWChem functionality
Question about calculate transition electric field
Started By : Ylniu
4 543 Jan 22nd 12:47 am
Niri
NWChem functionality
Dplot question
Started By : Mark137
3 641 Jan 22nd 12:37 am
Niri
NWChem functionality
ZORA in nwchem
Started By : Guest -
4 3470 Jan 17th 3:55 am
JLV
General Topics
rt-tdft example: Water TD-PBE0 resonant excitation
Started By : Mouse
1 782 Sep 29th 2:22 pm
Niri
Feedback
IR frequency calculations
Started By : Aniruddha
1 729 Aug 23rd 3:16 pm
Niri
QMMM
QMD Properties
Started By : Fteixeira
2 966 Aug 1st 10:37 am
Fteixeira
Feedback
short range + long range wPBE
Started By : Zilong
2 653 Jul 18th 10:54 am
Zilong
NWChem functionality
Are these definitions correct for the functionals I am trying to define?
Started By : Beulahsu
9 7544 Jun 22nd 9:59 am
Niri
General Topics
scf convergence fails for Uranium based coordination compounds
Started By : Danielreta
9 813 Jun 10th 6:08 am
Danielreta
General Topics
reference for LC-PBE
Started By : Yuh515
1 906 May 25th 2:13 pm
Niri
General Topics
Methodology for calculating J-couplings
Started By : Raul l
1 1090 May 3rd 7:30 am
Niri
NWChem functionality
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