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Displaying 25 results for: Sean Posts
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Thread Title Replies Views Last Action Forum
Errors in using qmd_analysis tool
Started By : Water127
2 22 Aug 14th 9:32 pm
Water127
General Topics
QMD analysis code
Started By : Laiad
2 78 Aug 14th 5:02 am
Sean
General Topics
DPLOT in RT-TDDFT
Started By : Vinayak
4 494 Jul 30th 5:22 am
Sean
Running NWChem
driver_cart_pmat error for geometry optimization of large system
Started By : Ryan81
1 52 Jul 23rd 5:17 am
Sean
Running NWChem
Raman Intensity String Length
Started By : Rsiegel
1 93 Jun 14th 4:13 am
Sean
NWChem functionality
question about multiplicity
Started By : Kwaldner
4 104 Jun 8th 12:09 pm
Kwaldner
General Topics
Molecular (hyper)polarizability
Started By : Cma46
2 227 May 4th 5:53 pm
Xiongyan21
NWChem functionality
Atoms Are Too Close, Please Check your Geometry Input
Started By : Dcanales395
7 288 Apr 26th 5:10 am
Sean
Running NWChem
TDDFT QMD with initial coordinates and velocities from different software
Started By : Salle008
4 232 Feb 28th 6:50 pm
Edoapra
Running NWChem
Raman plot point number
Started By : Faklerus
6 373 Feb 1st 10:41 am
Edoapra
NWChem functionality
Langevin thermostat for Gaussian basis AIMD equilibrates higher than target temperature
Started By : Salle008
6 290 Jan 31st 4:40 pm
Salle008
Running NWChem
instruction for carrying out UHF calculations of H2 molecule
Started By : Ypwang
2 319 Jan 30th 9:23 pm
Ypwang
General Topics
Periodic Boundary Condition
Started By : Nodeterz
1 368 Jan 23rd 7:11 am
Sean
Running NWChem
Apparent bug in Hartree-Fock energies for selected cases with diffuse basis sets
Started By : Ctu
2 241 Jan 23rd 4:03 am
Ctu
General Topics
Start an NVE simulation from the last frame of NVT trajectory?
Started By : Salle008
1 343 Jan 5th 6:34 am
Sean
Running NWChem
Resuming NVT QMD simulation from last step completed
Started By : Salle008
2 307 Dec 22nd 12:17 pm
Salle008
Running NWChem
Use RT-TDDFT to Explore Phosphorescence
Started By : Rossi
2 517 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
1 227 Nov 2nd 4:30 am
Sean
Running NWChem
Excited States State Dipole Moment with TD-DFT
Started By : DouDou
7 2418 Oct 26th 6:36 am
P.partovi
NWChem functionality
MK-CCSD on Kogence isn't much faster as expected.
Started By : Vladimir
3 328 Oct 10th 9:20 am
Vladimir
Running NWChem
crystal optimize
Started By : Miblyf
1 286 Oct 5th 4:58 am
Sean
Running NWChem
meta-gga tddft
Started By : Subrata.jana
1 269 Sep 28th 10:42 am
Subrata.jana
General Topics
input file for iodine compounds
Started By : Manu nwchem
1 410 Sep 1st 8:18 am
Manu nwchem
General Topics
An error related to the specified geometry in NWPW model
Started By : Liuwanqi
1 348 Aug 28th 4:40 am
Sean
Running NWChem
optimization in qmd problem
Started By : Miblyf
1 281 Jul 28th 6:31 am
Sean
Running NWChem
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