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Displaying 25 results for: Niri Posts
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Fail to find targeted root when running tddft geometry optimization
Started By : Kaihong
3 298 Aug 29th 7:33 pm
Kaihong
General Topics
SCAN meta-GGA functional
Started By : Bsantra
5 1255 Jul 22nd 10:58 am
Edoapra
NWChem functionality
Restarting Hessian Calculation
Started By : Himadride
5 2663 Jun 24th 8:38 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 1429 Mar 10th 7:57 am
Xiongyan21
Running NWChem
ZORA in nwchem
Started By : Guest -
5 4447 Oct 19th 9:43 am
Sassy
General Topics
restart RT-TDDFT
Started By : Mc47
1 548 Sep 13th 2:36 pm
Niri
Running NWChem
rt-TDDFT and OCCUP
Started By : Andreas
8 8237 Aug 20th 5:12 am
Xiongyan21
General Topics
Methodology for calculating J-couplings
Started By : Raul l
4 1910 Aug 6th 12:39 am
Inaki morao
NWChem functionality
dipole moment
Started By : Fatemeh
3 589 Jul 23rd 5:22 am
Fatemeh
NWChem functionality
projecting vectors with SODFT
Started By : Lixpas
2 419 May 25th 12:56 am
Lixpas
Running NWChem
Eigenvectors failed to converge in nwChem 6.8
Started By : Agemuend
7 1749 May 24th 2:07 am
Agemuend
Feedback
Problem restarting a TDDFT calculation using VEM implicit solvent
Started By : Lrdev
2 648 Apr 30th 8:22 am
Lrdev
General Topics
sample qmd input from nwchem official page does not work
Started By : Jtrkiller2018
3 681 Apr 3rd 9:01 am
Edoapra
Running NWChem
SODFT collinear or non-collinear xc contribution?
Started By : Jacques D
2 621 Mar 21st 1:47 am
Jacques D
General Topics
SO-DFT Property Calculation
Started By : Sparks
2 623 Feb 19th 2:29 am
Sparks
NWChem functionality
DFT calculations with fractional numbers of electrons
Started By : Superrice
1 691 Feb 9th 5:54 pm
Niri
Running NWChem
Langevin thermostat for Gaussian basis AIMD equilibrates higher than target temperature
Started By : Salle008
6 877 Jan 31st 3:40 pm
Salle008
Running NWChem
Calculation of SO-Potential from ECP?
Started By : Sparks
4 618 Jan 19th 9:25 am
Sparks
Running NWChem
'Unrecognized pseudopotential 911' error while running Eu3+ complex with Stuttgart large core ECP
Started By : Sriram.gs.1987
1 560 Nov 7th 10:43 am
Niri
Running NWChem
Relativistic spin-spin couplings
Started By : Hmsenn
1 696 Nov 2nd 12:53 pm
Niri
NWChem functionality
Excited States State Dipole Moment with TD-DFT
Started By : DouDou
7 2997 Oct 26th 5:36 am
P.partovi
NWChem functionality
Calculation of reaction barrier height.
Started By : Bikash Patra
1 832 Jun 16th 10:29 am
Bikash Patra
General Topics
TDDFT error
Started By : Marcel
2 852 Apr 13th 1:09 am
Marcel
Running NWChem
Problem in modifying the subroutine
Started By : Toshiharu Higuchi
13 1648 Feb 11th 9:29 pm
Toshiharu Higuchi
NWChem functionality
COSMO-SMD Initialization (regarding solvent accessible surface area)1 2
Started By : Tsenf
23 10047 Feb 2nd 7:59 am
Xiongyan21
NWChem functionality
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