(114) Search Results

From NWChem

Displaying 25 results for: Sean Posts
Jump to: navigation, search

Thread Title Replies Views Last Action Forum
QMD analysis code
Started By : Laiad
3 193 Nov 9th 8:17 am
Laiad
General Topics
Errors in using qmd_analysis tool
Started By : Water127
2 141 Aug 14th 8:32 pm
Water127
General Topics
DPLOT in RT-TDDFT
Started By : Vinayak
4 645 Jul 30th 4:22 am
Sean
Running NWChem
driver_cart_pmat error for geometry optimization of large system
Started By : Ryan81
1 129 Jul 23rd 4:17 am
Sean
Running NWChem
Raman Intensity String Length
Started By : Rsiegel
1 187 Jun 14th 3:13 am
Sean
NWChem functionality
question about multiplicity
Started By : Kwaldner
4 196 Jun 8th 11:09 am
Kwaldner
General Topics
Molecular (hyper)polarizability
Started By : Cma46
2 352 May 4th 4:53 pm
Xiongyan21
NWChem functionality
Atoms Are Too Close, Please Check your Geometry Input
Started By : Dcanales395
7 442 Apr 26th 4:10 am
Sean
Running NWChem
TDDFT QMD with initial coordinates and velocities from different software
Started By : Salle008
4 364 Feb 28th 5:50 pm
Edoapra
Running NWChem
Raman plot point number
Started By : Faklerus
6 468 Feb 1st 9:41 am
Edoapra
NWChem functionality
Langevin thermostat for Gaussian basis AIMD equilibrates higher than target temperature
Started By : Salle008
6 401 Jan 31st 3:40 pm
Salle008
Running NWChem
instruction for carrying out UHF calculations of H2 molecule
Started By : Ypwang
2 423 Jan 30th 8:23 pm
Ypwang
General Topics
Periodic Boundary Condition
Started By : Nodeterz
1 498 Jan 23rd 6:11 am
Sean
Running NWChem
Apparent bug in Hartree-Fock energies for selected cases with diffuse basis sets
Started By : Ctu
2 314 Jan 23rd 3:03 am
Ctu
General Topics
Start an NVE simulation from the last frame of NVT trajectory?
Started By : Salle008
1 419 Jan 5th 5:34 am
Sean
Running NWChem
Resuming NVT QMD simulation from last step completed
Started By : Salle008
2 389 Dec 22nd 11:17 am
Salle008
Running NWChem
Use RT-TDDFT to Explore Phosphorescence
Started By : Rossi
2 625 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
1 308 Nov 2nd 3:30 am
Sean
Running NWChem
Excited States State Dipole Moment with TD-DFT
Started By : DouDou
7 2530 Oct 26th 5:36 am
P.partovi
NWChem functionality
MK-CCSD on Kogence isn't much faster as expected.
Started By : Vladimir
3 422 Oct 10th 8:20 am
Vladimir
Running NWChem
crystal optimize
Started By : Miblyf
1 367 Oct 5th 3:58 am
Sean
Running NWChem
meta-gga tddft
Started By : Subrata.jana
1 341 Sep 28th 9:42 am
Subrata.jana
General Topics
input file for iodine compounds
Started By : Manu nwchem
1 537 Sep 1st 7:18 am
Manu nwchem
General Topics
An error related to the specified geometry in NWPW model
Started By : Liuwanqi
1 435 Aug 28th 3:40 am
Sean
Running NWChem
optimization in qmd problem
Started By : Miblyf
1 372 Jul 28th 5:31 am
Sean
Running NWChem
Jump to page 12345Next 25Last

Who's here now Members 0 Guests 0 Bots/Crawler 0


AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC