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Displaying 25 results for: Sean Posts
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Extract dipole moment from RT-TDDFT restart file?
Started By : Kristina.woods
2 155 Jan 31st 3:45 pm
Kristina.woods
General Topics
Is there any possible to run qmd module collaborated with SMD model?
Started By : Miblyf
4 313 Dec 13th 5:59 pm
Miblyf
Running NWChem
LR-TDDFT of excited state
Started By : Daishudaishu
13 1428 Dec 2nd 8:58 am
Sean
General Topics
TDDFT: Too small a subspace error?
Started By : Kristina.woods
4 269 Nov 18th 4:17 am
Sean
General Topics
AO overlap for different geometries
Started By : Chemicalcraig
3 1202 Oct 31st 1:43 pm
Dblinger
General Topics
QMD analysis code
Started By : Laiad
5 920 Oct 24th 9:41 am
Sean
General Topics
dft optimization failed
Started By : Kaihong
2 458 Jul 11th 6:18 am
Kaihong
General Topics
DPLOT in RT-TDDFT
Started By : Vinayak
6 2071 Mar 25th 10:08 am
Sean
Running NWChem
movecs_write: ma failed error when doing TDDFT
Started By : Rz0715
1 401 Jan 3rd 11:40 am
Sean
Running NWChem
DFT Energy failure during calculation
Started By : Kswkoren
4 1630 Dec 28th 8:27 am
Sean
Running NWChem
Diatomic system energy calculation
Started By : Haplo
1 375 Dec 26th 4:38 am
Sean
Running NWChem
Electronic Density - RT-TDDFT vs TDDFT
Started By : Mdsimulationgroup
1 535 Dec 10th 5:39 am
Mdsimulationgroup
General Topics
RT-TDDFT Molecular Orientation
Started By : Mdsimulationgroup
1 374 Dec 7th 11:22 am
Sean
Running NWChem
PSPW Car-Parrinello Recentering Starting Geometery
Started By : Mdsimulationgroup
2 459 Nov 28th 5:36 am
Mdsimulationgroup
Running NWChem
NWPW Missing Library File
Started By : Ryan81
2 447 Nov 27th 11:25 am
Ryan81
Running NWChem
NWPW Lattice Units?
Started By : Mdsimulationgroup
1 427 Nov 27th 10:37 am
Sean
Running NWChem
Errors in using qmd_analysis tool
Started By : Water127
2 618 Aug 14th 8:32 pm
Water127
General Topics
driver_cart_pmat error for geometry optimization of large system
Started By : Ryan81
1 518 Jul 23rd 4:17 am
Sean
Running NWChem
Raman Intensity String Length
Started By : Rsiegel
1 680 Jun 14th 3:13 am
Sean
NWChem functionality
question about multiplicity
Started By : Kwaldner
4 739 Jun 8th 11:09 am
Kwaldner
General Topics
Molecular (hyper)polarizability
Started By : Cma46
2 1157 May 4th 4:53 pm
Xiongyan21
NWChem functionality
Atoms Are Too Close, Please Check your Geometry Input
Started By : Dcanales395
7 1262 Apr 26th 4:10 am
Sean
Running NWChem
TDDFT QMD with initial coordinates and velocities from different software
Started By : Salle008
4 930 Feb 28th 5:50 pm
Edoapra
Running NWChem
Raman plot point number
Started By : Faklerus
6 927 Feb 1st 9:41 am
Edoapra
NWChem functionality
Langevin thermostat for Gaussian basis AIMD equilibrates higher than target temperature
Started By : Salle008
6 954 Jan 31st 3:40 pm
Salle008
Running NWChem
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