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Restarting Hessian Calculation
Started By : Himadride 		5 2385 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 1138 Mar 10th 8:57 am
Xiongyan21		 Running NWChem
Eigenvectors failed to converge in nwChem 6.8
Started By : Agemuend 		7 1192 Oct 25th 12:29 pm
Edoapra		 Feedback
ZORA in nwchem
Started By : Guest - 		5 4194 Oct 19th 10:43 am
Sassy		 General Topics
restart RT-TDDFT
Started By : Mc47 		1 325 Sep 13th 3:36 pm
Niri		 Running NWChem
rt-TDDFT and OCCUP
Started By : Andreas 		8 7954 Aug 20th 6:12 am
Xiongyan21		 General Topics
Methodology for calculating J-couplings
Started By : Raul l 		4 1689 Aug 6th 1:39 am
Inaki morao		 NWChem functionality
dipole moment
Started By : Fatemeh 		3 400 Jul 23rd 6:22 am
Fatemeh		 NWChem functionality
projecting vectors with SODFT
Started By : Lixpas 		2 284 May 25th 1:56 am
Lixpas		 Running NWChem
SCAN meta-GGA functional
Started By : Bsantra 		1 662 May 24th 8:11 am
Niri		 NWChem functionality
Problem restarting a TDDFT calculation using VEM implicit solvent
Started By : Lrdev 		2 477 Apr 30th 9:22 am
Lrdev		 General Topics
sample qmd input from nwchem official page does not work
Started By : Jtrkiller2018 		3 497 Apr 3rd 10:01 am
Edoapra		 Running NWChem
SODFT collinear or non-collinear xc contribution?
Started By : Jacques D 		2 459 Mar 21st 2:47 am
Jacques D		 General Topics
SO-DFT Property Calculation
Started By : Sparks 		2 478 Feb 19th 3:29 am
Sparks		 NWChem functionality
DFT calculations with fractional numbers of electrons
Started By : Superrice 		1 525 Feb 9th 6:54 pm
Niri		 Running NWChem
Langevin thermostat for Gaussian basis AIMD equilibrates higher than target temperature
Started By : Salle008 		6 682 Jan 31st 4:40 pm
Salle008		 Running NWChem
Calculation of SO-Potential from ECP?
Started By : Sparks 		4 449 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 		1 433 Nov 7th 11:43 am
Niri		 Running NWChem
Relativistic spin-spin couplings
Started By : Hmsenn 		1 580 Nov 2nd 1:53 pm
Niri		 NWChem functionality
Excited States State Dipole Moment with TD-DFT
Started By : DouDou 		7 2789 Oct 26th 6:36 am
P.partovi		 NWChem functionality
Calculation of reaction barrier height.
Started By : Bikash Patra 		1 696 Jun 16th 11:29 am
Bikash Patra		 General Topics
TDDFT error
Started By : Marcel 		2 686 Apr 13th 2:09 am
Marcel		 Running NWChem
Problem in modifying the subroutine
Started By : Toshiharu Higuchi 		13 1473 Feb 11th 10:29 pm
Toshiharu Higuchi		 NWChem functionality
COSMO-SMD Initialization (regarding solvent accessible surface area)1 2
Started By : Tsenf 		23 8901 Feb 2nd 8:59 am
Xiongyan21		 NWChem functionality
Question about calculate transition electric field
Started By : Ylniu 		4 893 Jan 22nd 12:47 am
Niri		 NWChem functionality
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