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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
11 1010 Mar 10th 8:57 am
Xiongyan21
Running NWChem
Eigenvectors failed to converge in nwChem 6.8
Started By : Agemuend
7 944 Oct 25th 12:29 pm
Edoapra
Feedback
ZORA in nwchem
Started By : Guest -
5 4082 Oct 19th 10:43 am
Sassy
General Topics
restart RT-TDDFT
Started By : Mc47
1 254 Sep 13th 3:36 pm
Niri
Running NWChem
rt-TDDFT and OCCUP
Started By : Andreas
8 7815 Aug 20th 6:12 am
Xiongyan21
General Topics
Methodology for calculating J-couplings
Started By : Raul l
4 1578 Aug 6th 1:39 am
Inaki morao
NWChem functionality
dipole moment
Started By : Fatemeh
3 312 Jul 23rd 6:22 am
Fatemeh
NWChem functionality
projecting vectors with SODFT
Started By : Lixpas
2 235 May 25th 1:56 am
Lixpas
Running NWChem
SCAN meta-GGA functional
Started By : Bsantra
1 571 May 24th 8:11 am
Niri
NWChem functionality
Problem restarting a TDDFT calculation using VEM implicit solvent
Started By : Lrdev
2 413 Apr 30th 9:22 am
Lrdev
General Topics
sample qmd input from nwchem official page does not work
Started By : Jtrkiller2018
3 426 Apr 3rd 10:01 am
Edoapra
Running NWChem
SODFT collinear or non-collinear xc contribution?
Started By : Jacques D
2 404 Mar 21st 2:47 am
Jacques D
General Topics
SO-DFT Property Calculation
Started By : Sparks
2 419 Feb 19th 3:29 am
Sparks
NWChem functionality
DFT calculations with fractional numbers of electrons
Started By : Superrice
1 469 Feb 9th 6:54 pm
Niri
Running NWChem
Langevin thermostat for Gaussian basis AIMD equilibrates higher than target temperature
Started By : Salle008
6 586 Jan 31st 4:40 pm
Salle008
Running NWChem
Calculation of SO-Potential from ECP?
Started By : Sparks
4 391 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
1 376 Nov 7th 11:43 am
Niri
Running NWChem
Relativistic spin-spin couplings
Started By : Hmsenn
1 523 Nov 2nd 1:53 pm
Niri
NWChem functionality
Excited States State Dipole Moment with TD-DFT
Started By : DouDou
7 2706 Oct 26th 6:36 am
P.partovi
NWChem functionality
Calculation of reaction barrier height.
Started By : Bikash Patra
1 629 Jun 16th 11:29 am
Bikash Patra
General Topics
TDDFT error
Started By : Marcel
2 625 Apr 13th 2:09 am
Marcel
Running NWChem
Problem in modifying the subroutine
Started By : Toshiharu Higuchi
13 1394 Feb 11th 10:29 pm
Toshiharu Higuchi
NWChem functionality
COSMO-SMD Initialization (regarding solvent accessible surface area)1 2
Started By : Tsenf
23 8449 Feb 2nd 8:59 am
Xiongyan21
NWChem functionality
Question about calculate transition electric field
Started By : Ylniu
4 832 Jan 22nd 12:47 am
Niri
NWChem functionality
Dplot question
Started By : Mark137
3 926 Jan 22nd 12:37 am
Niri
NWChem functionality
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