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Displaying 25 results for: Niri Posts
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Thread Title Replies Views Last Action Forum
Calculation of reaction barrier height.
Started By : Bikash Patra
1 191 Jun 16th 11:29 am
Bikash Patra
General Topics
TDDFT error
Started By : Marcel
2 178 Apr 13th 2:09 am
Marcel
Running NWChem
Problem in modifying the subroutine
Started By : Toshiharu Higuchi
13 489 Feb 11th 10:29 pm
Toshiharu Higuchi
NWChem functionality
COSMO-SMD Initialization (regarding solvent accessible surface area)1 2
Started By : Tsenf
23 4319 Feb 2nd 8:59 am
Xiongyan21
NWChem functionality
Question about calculate transition electric field
Started By : Ylniu
4 305 Jan 22nd 12:47 am
Niri
NWChem functionality
Dplot question
Started By : Mark137
3 277 Jan 22nd 12:37 am
Niri
NWChem functionality
ZORA in nwchem
Started By : Guest -
4 3077 Jan 17th 3:55 am
JLV
General Topics
Excited States State Dipole Moment with TD-DFT
Started By : DouDou
6 1874 Nov 18th 1:55 pm
Sean
NWChem functionality
rt-tdft example: Water TD-PBE0 resonant excitation
Started By : Mouse
1 540 Sep 29th 2:22 pm
Niri
Feedback
IR frequency calculations
Started By : Aniruddha
1 445 Aug 23rd 3:16 pm
Niri
QMMM
QMD Properties
Started By : Fteixeira
2 559 Aug 1st 10:37 am
Fteixeira
Feedback
short range + long range wPBE
Started By : Zilong
2 464 Jul 18th 10:54 am
Zilong
NWChem functionality
Are these definitions correct for the functionals I am trying to define?
Started By : Beulahsu
9 6949 Jun 22nd 9:59 am
Niri
General Topics
scf convergence fails for Uranium based coordination compounds
Started By : Danielreta
9 523 Jun 10th 6:08 am
Danielreta
General Topics
reference for LC-PBE
Started By : Yuh515
1 644 May 25th 2:13 pm
Niri
General Topics
Methodology for calculating J-couplings
Started By : Raul l
1 739 May 3rd 7:30 am
Niri
NWChem functionality
LC-wPBE problem
Started By : Yuh515
1 920 Apr 19th 10:31 am
Niri
General Topics
Non-convergence of iterative solution of linear equations ("lkain: not converged")
Started By : Logsdail
4 520 Apr 11th 2:33 am
Logsdail
Running NWChem
Can Nwchem optimize excited states with TD-LC-wPBE and TD-M06HF
Started By : Wuwp
2 1958 Apr 5th 12:17 am
Marcel
General Topics
Reliable frequency and Raman for some specific states.
Started By : Jiangwr14
6 991 Jan 21st 7:52 pm
Jiangwr14
QMMM
NMR and chemical shifts in NWChem
Started By : LonelySpooky
8 981 Jan 19th 4:12 am
LonelySpooky
General Topics
dft scf convergence problem
Started By : Guest -
2 4953 Jan 13th 7:07 am
YALDA88
Running NWChem
tddft with background point charges
Started By : Zzdbl520
3 674 Nov 24th 11:24 pm
Zzdbl520
NWChem functionality
Freezing Core orbitals in DFT calculation?
Started By : Bunnyslayerz
6 3100 Nov 5th 5:06 pm
Edoapra
NWChem functionality
TD-DFT - units of transition moment
Started By : Mlundie
1 572 Oct 26th 2:49 pm
Niri
Running NWChem
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