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Displaying 25 results for: Sean Posts
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Why does the computed energy of a set of semi-free atoms deviate from analytic/experimental values?
Started By : Yurivict
1 71 May 16th 1:53 pm
Yurivict
General Topics
Assorted questions about RT-TDDFT.
Started By : Jme52
2 143 Mar 2nd 4:07 am
Jme52
NWChem functionality
Extract dipole moment from RT-TDDFT restart file?
Started By : Kristina.woods
2 269 Jan 31st 4:45 pm
Kristina.woods
General Topics
Is there any possible to run qmd module collaborated with SMD model?
Started By : Miblyf
4 408 Dec 13th 6:59 pm
Miblyf
Running NWChem
LR-TDDFT of excited state
Started By : Daishudaishu
13 1783 Dec 2nd 9:58 am
Sean
General Topics
TDDFT: Too small a subspace error?
Started By : Kristina.woods
4 387 Nov 18th 5:17 am
Sean
General Topics
AO overlap for different geometries
Started By : Chemicalcraig
3 1323 Oct 31st 2:43 pm
Dblinger
General Topics
QMD analysis code
Started By : Laiad
5 1066 Oct 24th 10:41 am
Sean
General Topics
dft optimization failed
Started By : Kaihong
2 618 Jul 11th 7:18 am
Kaihong
General Topics
DPLOT in RT-TDDFT
Started By : Vinayak
6 2218 Mar 25th 11:08 am
Sean
Running NWChem
movecs_write: ma failed error when doing TDDFT
Started By : Rz0715
1 491 Jan 3rd 12:40 pm
Sean
Running NWChem
DFT Energy failure during calculation
Started By : Kswkoren
4 1796 Dec 28th 9:27 am
Sean
Running NWChem
Diatomic system energy calculation
Started By : Haplo
1 446 Dec 26th 5:38 am
Sean
Running NWChem
Electronic Density - RT-TDDFT vs TDDFT
Started By : Mdsimulationgroup
1 646 Dec 10th 6:39 am
Mdsimulationgroup
General Topics
RT-TDDFT Molecular Orientation
Started By : Mdsimulationgroup
1 454 Dec 7th 12:22 pm
Sean
Running NWChem
PSPW Car-Parrinello Recentering Starting Geometery
Started By : Mdsimulationgroup
2 552 Nov 28th 6:36 am
Mdsimulationgroup
Running NWChem
NWPW Missing Library File
Started By : Ryan81
2 553 Nov 27th 12:25 pm
Ryan81
Running NWChem
NWPW Lattice Units?
Started By : Mdsimulationgroup
1 511 Nov 27th 11:37 am
Sean
Running NWChem
Errors in using qmd_analysis tool
Started By : Water127
2 716 Aug 14th 9:32 pm
Water127
General Topics
driver_cart_pmat error for geometry optimization of large system
Started By : Ryan81
1 588 Jul 23rd 5:17 am
Sean
Running NWChem
Raman Intensity String Length
Started By : Rsiegel
1 766 Jun 14th 4:13 am
Sean
NWChem functionality
question about multiplicity
Started By : Kwaldner
4 864 Jun 8th 12:09 pm
Kwaldner
General Topics
Molecular (hyper)polarizability
Started By : Cma46
2 1342 May 4th 5:53 pm
Xiongyan21
NWChem functionality
Atoms Are Too Close, Please Check your Geometry Input
Started By : Dcanales395
7 1443 Apr 26th 5:10 am
Sean
Running NWChem
TDDFT QMD with initial coordinates and velocities from different software
Started By : Salle008
4 1034 Feb 28th 6:50 pm
Edoapra
Running NWChem
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