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Displaying 25 results for: Sean Posts
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Thread Title Replies Views Last Action Forum
lines of tension within a nanostructure
Started By : Afdemoura
2 396 Sep 12th 6:39 am
Afdemoura
General Topics
theory vs sptheory
Started By : Bjhanson
3 323 Sep 7th 2:25 pm
Bjhanson
General Topics
generation of log file
Started By : Satvinder singh
1 407 Sep 6th 8:07 am
Sean
Running NWChem
NMR using TPSS and TPSSh with ZORA
Started By : Danielreta
1 361 Sep 6th 7:47 am
Sean
General Topics
Access DFT solution coefficients for LCAO from python
Started By : Den59
9 597 Aug 29th 12:34 pm
Den59
General Topics
incosistent DFT energies
Started By : Afdemoura
2 311 Aug 10th 4:48 am
Afdemoura
Running NWChem
trouble with M06-2X
Started By : Faklerus
6 453 Aug 1st 2:22 am
Faklerus
Running NWChem
DPLOT errors, movecs question
Started By : Checksum
3 529 Jul 28th 11:36 am
Sean
Running NWChem
How to calculate polarizability
Started By : NWfmohri
4 562 Jul 27th 4:14 pm
NWfmohri
Running NWChem
running Nwchem in parallel
Started By : Neo
4 503 Jul 27th 8:55 am
Neo
Running NWChem
Electron density.cube file
Started By : P99
1 675 Jul 27th 6:34 am
Sean
General Topics
DFT convergence issues
Started By : Manndar22
1 452 Jul 27th 6:30 am
Sean
General Topics
How to specify TZ (Dunning) in an input file.
Started By : NWfmohri
3 336 Jul 18th 7:47 am
Sean
Running NWChem
nfreq failed in task raman
Started By : RamanRamanRaman
2 375 Jun 25th 10:15 pm
RamanRamanRaman
Running NWChem
scf convergence fails for Uranium based coordination compounds
Started By : Danielreta
9 590 Jun 10th 5:08 am
Danielreta
General Topics
2 atoms optimization failed
Started By : Me s
3 528 Mar 28th 9:01 am
Sean
General Topics
Frequency problem!!!!!!!!!!!
Started By : Miblyf
1 506 Mar 24th 9:07 am
Sean
Running NWChem
Problem with numerical frequency calculation
Started By : Olanky
2 735 Mar 16th 1:56 pm
Olanky
Running NWChem
problem in calculating mulliken charge
Started By : Zhenjiang
1 658 Mar 15th 7:36 am
Sean
Running NWChem
Problems with frequency calculations
Started By : Rasmus
1 630 Feb 29th 9:12 am
Sean
Running NWChem
total dft energy differs from partial energies
Started By : Stanos4
4 1380 Feb 26th 1:05 pm
Sean
Feedback
Using Long Range Corrected DFT Functionals
Started By : Hodg4890
2 512 Feb 15th 3:12 pm
Hodg4890
Running NWChem
geometry optimization - Load of old vectors failed
Started By : Stanos4
2 619 Feb 11th 2:09 am
Stanos4
Running NWChem
Polarizability
Started By : Michael
3 858 Feb 10th 7:11 am
Hua
General Topics
No geometry and basis in the database
Started By : Kayahan
6 942 Feb 8th 2:02 pm
Kayahan
Running NWChem
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