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Displaying 25 results for: Sean Posts
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Thread Title Replies Views Last Action Forum
Atoms Are Too Close, Please Check your Geometry Input
Started By : Dcanales395
1 10 Apr 20th 4:05 am
Sean
Running NWChem
TDDFT QMD with initial coordinates and velocities from different software
Started By : Salle008
4 91 Feb 28th 6:50 pm
Edoapra
Running NWChem
Raman plot point number
Started By : Faklerus
6 279 Feb 1st 10:41 am
Edoapra
NWChem functionality
Langevin thermostat for Gaussian basis AIMD equilibrates higher than target temperature
Started By : Salle008
6 185 Jan 31st 4:40 pm
Salle008
Running NWChem
instruction for carrying out UHF calculations of H2 molecule
Started By : Ypwang
2 191 Jan 30th 9:23 pm
Ypwang
General Topics
Periodic Boundary Condition
Started By : Nodeterz
1 167 Jan 23rd 7:11 am
Sean
Running NWChem
Apparent bug in Hartree-Fock energies for selected cases with diffuse basis sets
Started By : Ctu
2 172 Jan 23rd 4:03 am
Ctu
General Topics
Start an NVE simulation from the last frame of NVT trajectory?
Started By : Salle008
1 243 Jan 5th 6:34 am
Sean
Running NWChem
Resuming NVT QMD simulation from last step completed
Started By : Salle008
2 229 Dec 22nd 12:17 pm
Salle008
Running NWChem
Use RT-TDDFT to Explore Phosphorescence
Started By : Rossi
2 408 Nov 2nd 4:42 am
Sean
General Topics
How to add boundary conditions to a part of the system in nwpw model
Started By : Liuwanqi
1 170 Nov 2nd 4:30 am
Sean
Running NWChem
Excited States State Dipole Moment with TD-DFT
Started By : DouDou
7 2198 Oct 26th 6:36 am
P.partovi
NWChem functionality
MK-CCSD on Kogence isn't much faster as expected.
Started By : Vladimir
3 231 Oct 10th 9:20 am
Vladimir
Running NWChem
crystal optimize
Started By : Miblyf
1 211 Oct 5th 4:58 am
Sean
Running NWChem
meta-gga tddft
Started By : Subrata.jana
1 212 Sep 28th 10:42 am
Subrata.jana
General Topics
input file for iodine compounds
Started By : Manu nwchem
1 305 Sep 1st 8:18 am
Manu nwchem
General Topics
An error related to the specified geometry in NWPW model
Started By : Liuwanqi
1 256 Aug 28th 4:40 am
Sean
Running NWChem
optimization in qmd problem
Started By : Miblyf
1 207 Jul 28th 6:31 am
Sean
Running NWChem
VSCF - cubic and quartic anharmonicities
Started By : Nicole
2 281 Jul 24th 5:39 am
Nicole
NWChem functionality
Failure to converge DFT geometry opt after ~40 steps
Started By : Zww9
1 320 Jul 7th 4:10 am
Sean
Running NWChem
How to improve the speed of dft optimization of Cu in ecp model
Started By : Liuwanqi
4 388 Jun 23rd 2:25 am
Liuwanqi
Running NWChem
fractional electron charge
Started By : Subrata.jana
1 394 Jun 22nd 6:40 am
Subrata.jana
General Topics
Curious about specifying amount of memory for MPI.
Started By : Rangsiman
1 252 Jun 20th 4:34 am
Sean
Running NWChem
another qmd problem
Started By : Miblyf
1 281 Jun 1st 4:44 am
Miblyf
Running NWChem
qmd problem
Started By : Miblyf
2 259 May 30th 5:39 pm
Miblyf
Running NWChem
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