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Displaying 25 results for: Sean Posts
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Chelation energy
Started By : YuanqingWang
1 480 Jan 9th 7:22 am
Sean
General Topics
Euler propagator in rt_tddft
Started By : Bikash
2 616 Dec 28th 4:07 pm
Bikash
General Topics
Singularity in Pulay matrix - what does this error means ?
Started By : Neo
3 455 Dec 23rd 7:34 am
Sean
General Topics
RT-TDDFT with water (based on a tutorial) not working
Started By : Dudektria
5 730 Nov 30th 2:04 pm
Dudektria
Running NWChem
QMMM and coordinates
Started By : Zzdbl520
2 894 Nov 22nd 12:37 am
Zzdbl520
QMMM
About the PBE0 optimization! Why cannot it continue? Is there any error in the input file?
Started By : Greatqi
9 714 Nov 11th 10:20 am
Edoapra
Running NWChem
converged movecs and number of parallel processes
Started By : Zyzhang
2 544 Nov 9th 7:38 pm
Edoapra
Running NWChem
AO overlap for different geometries
Started By : Chemicalcraig
2 613 Nov 8th 11:27 am
Chemicalcraig
General Topics
Feature request: improve MO output
Started By : WillEverett
1 830 Oct 20th 7:30 am
Sean
NWChem functionality
problem about the setting temperature in car parrinello iteration
Started By : Zhenjiang
3 1221 Sep 22nd 7:13 am
Lujb15
Running NWChem
"ccsd_t: MA error sgl"
Started By : Chiensh
6 717 Sep 21st 2:36 pm
Jhammond
Running NWChem
lines of tension within a nanostructure
Started By : Afdemoura
2 527 Sep 12th 7:39 am
Afdemoura
General Topics
theory vs sptheory
Started By : Bjhanson
3 548 Sep 7th 3:25 pm
Bjhanson
General Topics
generation of log file
Started By : Satvinder singh
1 645 Sep 6th 9:07 am
Sean
Running NWChem
NMR using TPSS and TPSSh with ZORA
Started By : Danielreta
1 535 Sep 6th 8:47 am
Sean
General Topics
Access DFT solution coefficients for LCAO from python
Started By : Den59
9 966 Aug 29th 1:34 pm
Den59
General Topics
incosistent DFT energies
Started By : Afdemoura
2 494 Aug 10th 5:48 am
Afdemoura
Running NWChem
trouble with M06-2X
Started By : Faklerus
6 779 Aug 1st 3:22 am
Faklerus
Running NWChem
DPLOT errors, movecs question
Started By : Checksum
3 832 Jul 28th 12:36 pm
Sean
Running NWChem
How to calculate polarizability
Started By : NWfmohri
4 926 Jul 27th 5:14 pm
NWfmohri
Running NWChem
running Nwchem in parallel
Started By : Neo
4 770 Jul 27th 9:55 am
Neo
Running NWChem
Electron density.cube file
Started By : P99
1 1086 Jul 27th 7:34 am
Sean
General Topics
DFT convergence issues
Started By : Manndar22
1 761 Jul 27th 7:30 am
Sean
General Topics
How to specify TZ (Dunning) in an input file.
Started By : NWfmohri
3 474 Jul 18th 8:47 am
Sean
Running NWChem
nfreq failed in task raman
Started By : RamanRamanRaman
2 597 Jun 25th 11:15 pm
RamanRamanRaman
Running NWChem
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