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Displaying 25 results for: Sean Posts
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Thread Title Replies Views Last Action Forum
movecs_write: ma failed error when doing TDDFT
Started By : Rz0715
1 21 Jan 3rd 11:40 am
Sean
Running NWChem
DFT Energy failure during calculation
Started By : Kswkoren
4 905 Dec 28th 8:27 am
Sean
Running NWChem
Diatomic system energy calculation
Started By : Haplo
1 51 Dec 26th 4:38 am
Sean
Running NWChem
Electronic Density - RT-TDDFT vs TDDFT
Started By : Mdsimulationgroup
1 69 Dec 10th 5:39 am
Mdsimulationgroup
General Topics
RT-TDDFT Molecular Orientation
Started By : Mdsimulationgroup
1 45 Dec 7th 11:22 am
Sean
Running NWChem
LR-TDDFT of excited state
Started By : Daishudaishu
1 69 Dec 7th 4:50 am
Sean
General Topics
PSPW Car-Parrinello Recentering Starting Geometery
Started By : Mdsimulationgroup
2 67 Nov 28th 5:36 am
Mdsimulationgroup
Running NWChem
NWPW Missing Library File
Started By : Ryan81
2 62 Nov 27th 11:25 am
Ryan81
Running NWChem
NWPW Lattice Units?
Started By : Mdsimulationgroup
1 68 Nov 27th 10:37 am
Sean
Running NWChem
QMD analysis code
Started By : Laiad
3 256 Nov 9th 8:17 am
Laiad
General Topics
Errors in using qmd_analysis tool
Started By : Water127
2 191 Aug 14th 8:32 pm
Water127
General Topics
DPLOT in RT-TDDFT
Started By : Vinayak
4 738 Jul 30th 4:22 am
Sean
Running NWChem
driver_cart_pmat error for geometry optimization of large system
Started By : Ryan81
1 172 Jul 23rd 4:17 am
Sean
Running NWChem
Raman Intensity String Length
Started By : Rsiegel
1 244 Jun 14th 3:13 am
Sean
NWChem functionality
question about multiplicity
Started By : Kwaldner
4 249 Jun 8th 11:09 am
Kwaldner
General Topics
Molecular (hyper)polarizability
Started By : Cma46
2 436 May 4th 4:53 pm
Xiongyan21
NWChem functionality
Atoms Are Too Close, Please Check your Geometry Input
Started By : Dcanales395
7 528 Apr 26th 4:10 am
Sean
Running NWChem
TDDFT QMD with initial coordinates and velocities from different software
Started By : Salle008
4 463 Feb 28th 5:50 pm
Edoapra
Running NWChem
Raman plot point number
Started By : Faklerus
6 519 Feb 1st 9:41 am
Edoapra
NWChem functionality
Langevin thermostat for Gaussian basis AIMD equilibrates higher than target temperature
Started By : Salle008
6 475 Jan 31st 3:40 pm
Salle008
Running NWChem
instruction for carrying out UHF calculations of H2 molecule
Started By : Ypwang
2 517 Jan 30th 8:23 pm
Ypwang
General Topics
Periodic Boundary Condition
Started By : Nodeterz
1 573 Jan 23rd 6:11 am
Sean
Running NWChem
Apparent bug in Hartree-Fock energies for selected cases with diffuse basis sets
Started By : Ctu
2 369 Jan 23rd 3:03 am
Ctu
General Topics
Start an NVE simulation from the last frame of NVT trajectory?
Started By : Salle008
1 468 Jan 5th 5:34 am
Sean
Running NWChem
Resuming NVT QMD simulation from last step completed
Started By : Salle008
2 448 Dec 22nd 11:17 am
Salle008
Running NWChem
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