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Displaying 25 results for: Niri Posts
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Thread Title Replies Views Last Action Forum
Calculation of SO-Potential from ECP?
Started By : Sparks
3 33 Jan 17th 12:38 pm
Sparks
Running NWChem
ROHF RPA TDDFT Excited Energies Calculation of Sc Failed on Mac using PBE0 and aug-cc-pvdz
Started By : Xiongyan21
9 169 Jan 12th 8:10 am
Niri
Running NWChem
'Unrecognized pseudopotential 911' error while running Eu3+ complex with Stuttgart large core ECP
Started By : Sriram.gs.1987
1 48 Nov 7th 10:43 am
Niri
Running NWChem
Relativistic spin-spin couplings
Started By : Hmsenn
1 117 Nov 2nd 12:53 pm
Niri
NWChem functionality
Excited States State Dipole Moment with TD-DFT
Started By : DouDou
7 2048 Oct 26th 5:36 am
P.partovi
NWChem functionality
Calculation of reaction barrier height.
Started By : Bikash Patra
1 303 Jun 16th 10:29 am
Bikash Patra
General Topics
TDDFT error
Started By : Marcel
2 242 Apr 13th 1:09 am
Marcel
Running NWChem
Problem in modifying the subroutine
Started By : Toshiharu Higuchi
13 678 Feb 11th 9:29 pm
Toshiharu Higuchi
NWChem functionality
COSMO-SMD Initialization (regarding solvent accessible surface area)1 2
Started By : Tsenf
23 5060 Feb 2nd 7:59 am
Xiongyan21
NWChem functionality
Question about calculate transition electric field
Started By : Ylniu
4 397 Jan 21st 11:47 pm
Niri
NWChem functionality
Dplot question
Started By : Mark137
3 435 Jan 21st 11:37 pm
Niri
NWChem functionality
ZORA in nwchem
Started By : Guest -
4 3253 Jan 17th 2:55 am
JLV
General Topics
rt-tdft example: Water TD-PBE0 resonant excitation
Started By : Mouse
1 667 Sep 29th 1:22 pm
Niri
Feedback
IR frequency calculations
Started By : Aniruddha
1 575 Aug 23rd 2:16 pm
Niri
QMMM
QMD Properties
Started By : Fteixeira
2 686 Aug 1st 9:37 am
Fteixeira
Feedback
short range + long range wPBE
Started By : Zilong
2 545 Jul 18th 9:54 am
Zilong
NWChem functionality
Are these definitions correct for the functionals I am trying to define?
Started By : Beulahsu
9 7243 Jun 22nd 8:59 am
Niri
General Topics
scf convergence fails for Uranium based coordination compounds
Started By : Danielreta
9 639 Jun 10th 5:08 am
Danielreta
General Topics
reference for LC-PBE
Started By : Yuh515
1 761 May 25th 1:13 pm
Niri
General Topics
Methodology for calculating J-couplings
Started By : Raul l
1 901 May 3rd 6:30 am
Niri
NWChem functionality
LC-wPBE problem
Started By : Yuh515
1 1088 Apr 19th 9:31 am
Niri
General Topics
Non-convergence of iterative solution of linear equations ("lkain: not converged")
Started By : Logsdail
4 582 Apr 11th 1:33 am
Logsdail
Running NWChem
Can Nwchem optimize excited states with TD-LC-wPBE and TD-M06HF
Started By : Wuwp
2 2080 Apr 4th 11:17 pm
Marcel
General Topics
Reliable frequency and Raman for some specific states.
Started By : Jiangwr14
6 1087 Jan 21st 6:52 pm
Jiangwr14
QMMM
NMR and chemical shifts in NWChem
Started By : LonelySpooky
8 1170 Jan 19th 3:12 am
LonelySpooky
General Topics
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