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Displaying 25 results for: Sean Posts
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Thread Title Replies Views Last Action Forum
LR-TDDFT of excited state
Started By : Daishudaishu
13 831 Dec 2nd 8:58 am
Sean
General Topics
TDDFT: Too small a subspace error?
Started By : Kristina.woods
4 132 Nov 18th 4:17 am
Sean
General Topics
AO overlap for different geometries
Started By : Chemicalcraig
3 1068 Oct 31st 1:43 pm
Dblinger
General Topics
QMD analysis code
Started By : Laiad
5 791 Oct 24th 9:41 am
Sean
General Topics
dft optimization failed
Started By : Kaihong
2 343 Jul 11th 6:18 am
Kaihong
General Topics
DPLOT in RT-TDDFT
Started By : Vinayak
6 1943 Mar 25th 10:08 am
Sean
Running NWChem
movecs_write: ma failed error when doing TDDFT
Started By : Rz0715
1 328 Jan 3rd 11:40 am
Sean
Running NWChem
DFT Energy failure during calculation
Started By : Kswkoren
4 1475 Dec 28th 8:27 am
Sean
Running NWChem
Diatomic system energy calculation
Started By : Haplo
1 310 Dec 26th 4:38 am
Sean
Running NWChem
Electronic Density - RT-TDDFT vs TDDFT
Started By : Mdsimulationgroup
1 448 Dec 10th 5:39 am
Mdsimulationgroup
General Topics
RT-TDDFT Molecular Orientation
Started By : Mdsimulationgroup
1 309 Dec 7th 11:22 am
Sean
Running NWChem
PSPW Car-Parrinello Recentering Starting Geometery
Started By : Mdsimulationgroup
2 363 Nov 28th 5:36 am
Mdsimulationgroup
Running NWChem
NWPW Missing Library File
Started By : Ryan81
2 366 Nov 27th 11:25 am
Ryan81
Running NWChem
NWPW Lattice Units?
Started By : Mdsimulationgroup
1 355 Nov 27th 10:37 am
Sean
Running NWChem
Errors in using qmd_analysis tool
Started By : Water127
2 532 Aug 14th 8:32 pm
Water127
General Topics
driver_cart_pmat error for geometry optimization of large system
Started By : Ryan81
1 454 Jul 23rd 4:17 am
Sean
Running NWChem
Raman Intensity String Length
Started By : Rsiegel
1 602 Jun 14th 3:13 am
Sean
NWChem functionality
question about multiplicity
Started By : Kwaldner
4 651 Jun 8th 11:09 am
Kwaldner
General Topics
Molecular (hyper)polarizability
Started By : Cma46
2 1011 May 4th 4:53 pm
Xiongyan21
NWChem functionality
Atoms Are Too Close, Please Check your Geometry Input
Started By : Dcanales395
7 1095 Apr 26th 4:10 am
Sean
Running NWChem
TDDFT QMD with initial coordinates and velocities from different software
Started By : Salle008
4 837 Feb 28th 5:50 pm
Edoapra
Running NWChem
Raman plot point number
Started By : Faklerus
6 854 Feb 1st 9:41 am
Edoapra
NWChem functionality
Langevin thermostat for Gaussian basis AIMD equilibrates higher than target temperature
Started By : Salle008
6 863 Jan 31st 3:40 pm
Salle008
Running NWChem
instruction for carrying out UHF calculations of H2 molecule
Started By : Ypwang
2 899 Jan 30th 8:23 pm
Ypwang
General Topics
Periodic Boundary Condition
Started By : Nodeterz
1 1014 Jan 23rd 6:11 am
Sean
Running NWChem
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