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Displaying 25 results for: Sean Posts
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Thread Title Replies Views Last Action Forum
DPLOT in RT-TDDFT
Started By : Vinayak
6 845 Mar 25th 11:08 am
Sean
Running NWChem
LR-TDDFT of excited state
Started By : Daishudaishu
3 178 Feb 5th 9:29 am
Sean
General Topics
movecs_write: ma failed error when doing TDDFT
Started By : Rz0715
1 65 Jan 3rd 12:40 pm
Sean
Running NWChem
DFT Energy failure during calculation
Started By : Kswkoren
4 982 Dec 28th 9:27 am
Sean
Running NWChem
Diatomic system energy calculation
Started By : Haplo
1 85 Dec 26th 5:38 am
Sean
Running NWChem
Electronic Density - RT-TDDFT vs TDDFT
Started By : Mdsimulationgroup
1 141 Dec 10th 6:39 am
Mdsimulationgroup
General Topics
RT-TDDFT Molecular Orientation
Started By : Mdsimulationgroup
1 79 Dec 7th 12:22 pm
Sean
Running NWChem
PSPW Car-Parrinello Recentering Starting Geometery
Started By : Mdsimulationgroup
2 108 Nov 28th 6:36 am
Mdsimulationgroup
Running NWChem
NWPW Missing Library File
Started By : Ryan81
2 110 Nov 27th 12:25 pm
Ryan81
Running NWChem
NWPW Lattice Units?
Started By : Mdsimulationgroup
1 112 Nov 27th 11:37 am
Sean
Running NWChem
QMD analysis code
Started By : Laiad
3 328 Nov 9th 9:17 am
Laiad
General Topics
Errors in using qmd_analysis tool
Started By : Water127
2 253 Aug 14th 9:32 pm
Water127
General Topics
driver_cart_pmat error for geometry optimization of large system
Started By : Ryan81
1 221 Jul 23rd 5:17 am
Sean
Running NWChem
Raman Intensity String Length
Started By : Rsiegel
1 314 Jun 14th 4:13 am
Sean
NWChem functionality
question about multiplicity
Started By : Kwaldner
4 323 Jun 8th 12:09 pm
Kwaldner
General Topics
Molecular (hyper)polarizability
Started By : Cma46
2 547 May 4th 5:53 pm
Xiongyan21
NWChem functionality
Atoms Are Too Close, Please Check your Geometry Input
Started By : Dcanales395
7 620 Apr 26th 5:10 am
Sean
Running NWChem
TDDFT QMD with initial coordinates and velocities from different software
Started By : Salle008
4 553 Feb 28th 6:50 pm
Edoapra
Running NWChem
Raman plot point number
Started By : Faklerus
6 580 Feb 1st 10:41 am
Edoapra
NWChem functionality
Langevin thermostat for Gaussian basis AIMD equilibrates higher than target temperature
Started By : Salle008
6 555 Jan 31st 4:40 pm
Salle008
Running NWChem
instruction for carrying out UHF calculations of H2 molecule
Started By : Ypwang
2 611 Jan 30th 9:23 pm
Ypwang
General Topics
Periodic Boundary Condition
Started By : Nodeterz
1 651 Jan 23rd 7:11 am
Sean
Running NWChem
Apparent bug in Hartree-Fock energies for selected cases with diffuse basis sets
Started By : Ctu
2 431 Jan 23rd 4:03 am
Ctu
General Topics
Start an NVE simulation from the last frame of NVT trajectory?
Started By : Salle008
1 528 Jan 5th 6:34 am
Sean
Running NWChem
Resuming NVT QMD simulation from last step completed
Started By : Salle008
2 508 Dec 22nd 12:17 pm
Salle008
Running NWChem
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