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Displaying 25 results for: Niri Posts
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Thread Title Replies Views Last Action Forum
Fail to find targeted root when running tddft geometry optimization
Started By : Kaihong
3 170 Aug 29th 8:33 pm
Kaihong
General Topics
SCAN meta-GGA functional
Started By : Bsantra
5 1090 Jul 22nd 11:58 am
Edoapra
NWChem functionality
Restarting Hessian Calculation
Started By : Himadride
5 2539 Jun 24th 9:38 am
Seebol
Running NWChem
ROHF RPA TDDFT Excited Energies Calculation of Sc Failed on Mac using PBE0 and aug-cc-pvdz
Started By : Xiongyan21
11 1280 Mar 10th 8:57 am
Xiongyan21
Running NWChem
ZORA in nwchem
Started By : Guest -
5 4320 Oct 19th 10:43 am
Sassy
General Topics
restart RT-TDDFT
Started By : Mc47
1 422 Sep 13th 3:36 pm
Niri
Running NWChem
rt-TDDFT and OCCUP
Started By : Andreas
8 8089 Aug 20th 6:12 am
Xiongyan21
General Topics
Methodology for calculating J-couplings
Started By : Raul l
4 1806 Aug 6th 1:39 am
Inaki morao
NWChem functionality
dipole moment
Started By : Fatemeh
3 496 Jul 23rd 6:22 am
Fatemeh
NWChem functionality
projecting vectors with SODFT
Started By : Lixpas
2 352 May 25th 1:56 am
Lixpas
Running NWChem
Eigenvectors failed to converge in nwChem 6.8
Started By : Agemuend
7 1515 May 24th 3:07 am
Agemuend
Feedback
Problem restarting a TDDFT calculation using VEM implicit solvent
Started By : Lrdev
2 570 Apr 30th 9:22 am
Lrdev
General Topics
sample qmd input from nwchem official page does not work
Started By : Jtrkiller2018
3 582 Apr 3rd 10:01 am
Edoapra
Running NWChem
SODFT collinear or non-collinear xc contribution?
Started By : Jacques D
2 550 Mar 21st 2:47 am
Jacques D
General Topics
SO-DFT Property Calculation
Started By : Sparks
2 547 Feb 19th 3:29 am
Sparks
NWChem functionality
DFT calculations with fractional numbers of electrons
Started By : Superrice
1 613 Feb 9th 6:54 pm
Niri
Running NWChem
Langevin thermostat for Gaussian basis AIMD equilibrates higher than target temperature
Started By : Salle008
6 773 Jan 31st 4:40 pm
Salle008
Running NWChem
Calculation of SO-Potential from ECP?
Started By : Sparks
4 531 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
1 521 Nov 7th 11:43 am
Niri
Running NWChem
Relativistic spin-spin couplings
Started By : Hmsenn
1 635 Nov 2nd 1:53 pm
Niri
NWChem functionality
Excited States State Dipole Moment with TD-DFT
Started By : DouDou
7 2889 Oct 26th 6:36 am
P.partovi
NWChem functionality
Calculation of reaction barrier height.
Started By : Bikash Patra
1 762 Jun 16th 11:29 am
Bikash Patra
General Topics
TDDFT error
Started By : Marcel
2 771 Apr 13th 2:09 am
Marcel
Running NWChem
Problem in modifying the subroutine
Started By : Toshiharu Higuchi
13 1559 Feb 11th 10:29 pm
Toshiharu Higuchi
NWChem functionality
COSMO-SMD Initialization (regarding solvent accessible surface area)1 2
Started By : Tsenf
23 9486 Feb 2nd 8:59 am
Xiongyan21
NWChem functionality
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