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Displaying 25 results for: Sean Posts
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Thread Title Replies Views Last Action Forum
Start an NVE simulation from the last frame of NVT trajectory?
Started By : Salle008
1 35 Jan 5th 5:34 am
Sean
Running NWChem
Langevin thermostat for Gaussian basis AIMD equilibrates higher than target temperature
Started By : Salle008
2 55 Jan 3rd 6:59 pm
Salle008
Running NWChem
Resuming NVT QMD simulation from last step completed
Started By : Salle008
2 92 Dec 22nd 11:17 am
Salle008
Running NWChem
Use RT-TDDFT to Explore Phosphorescence
Started By : Rossi
2 289 Nov 2nd 3:42 am
Sean
General Topics
How to add boundary conditions to a part of the system in nwpw model
Started By : Liuwanqi
1 113 Nov 2nd 3:30 am
Sean
Running NWChem
Excited States State Dipole Moment with TD-DFT
Started By : DouDou
7 2048 Oct 26th 5:36 am
P.partovi
NWChem functionality
MK-CCSD on Kogence isn't much faster as expected.
Started By : Vladimir
3 132 Oct 10th 8:20 am
Vladimir
Running NWChem
crystal optimize
Started By : Miblyf
1 122 Oct 5th 3:58 am
Sean
Running NWChem
meta-gga tddft
Started By : Subrata.jana
1 129 Sep 28th 9:42 am
Subrata.jana
General Topics
input file for iodine compounds
Started By : Manu nwchem
1 213 Sep 1st 7:18 am
Manu nwchem
General Topics
An error related to the specified geometry in NWPW model
Started By : Liuwanqi
1 112 Aug 28th 3:40 am
Sean
Running NWChem
Raman plot point number
Started By : Faklerus
4 179 Jul 31st 4:59 am
Faklerus
NWChem functionality
optimization in qmd problem
Started By : Miblyf
1 140 Jul 28th 5:31 am
Sean
Running NWChem
VSCF - cubic and quartic anharmonicities
Started By : Nicole
2 190 Jul 24th 4:39 am
Nicole
NWChem functionality
Failure to converge DFT geometry opt after ~40 steps
Started By : Zww9
1 187 Jul 7th 3:10 am
Sean
Running NWChem
How to improve the speed of dft optimization of Cu in ecp model
Started By : Liuwanqi
4 256 Jun 23rd 1:25 am
Liuwanqi
Running NWChem
fractional electron charge
Started By : Subrata.jana
1 216 Jun 22nd 5:40 am
Subrata.jana
General Topics
Curious about specifying amount of memory for MPI.
Started By : Rangsiman
1 197 Jun 20th 3:34 am
Sean
Running NWChem
another qmd problem
Started By : Miblyf
1 197 Jun 1st 3:44 am
Miblyf
Running NWChem
qmd problem
Started By : Miblyf
2 200 May 30th 4:39 pm
Miblyf
Running NWChem
Constraints on an atom for optimization calculations
Started By : Chirag
6 289 May 29th 8:05 am
Chirag
Running NWChem
Tips for black box scf convergence
Started By : Jhs5rjs
3 1250 May 21st 7:56 am
Xiongyan21
Running NWChem
about wcut in nwpw_input?
Started By : Kwaldner
2 472 May 19th 3:02 pm
Bylaska
Feedback
Is it possible to combine FON and the Raman calculations?
Started By : AisanahtuE
1 243 Apr 30th 8:34 pm
AisanahtuE
General Topics
Spin of excited states from TDDFT
Started By : Alvert92
3 244 Apr 21st 4:13 am
Sean
Running NWChem
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