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Displaying 25 results for: Sean Posts
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problem about the setting temperature in car parrinello iteration
Started By : Zhenjiang
3 1722 Sep 22nd 7:13 am
Lujb15
Running NWChem
"ccsd_t: MA error sgl"
Started By : Chiensh
6 1649 Sep 21st 2:36 pm
Jhammond
Running NWChem
lines of tension within a nanostructure
Started By : Afdemoura
2 969 Sep 12th 7:39 am
Afdemoura
General Topics
theory vs sptheory
Started By : Bjhanson
3 1032 Sep 7th 3:25 pm
Bjhanson
General Topics
generation of log file
Started By : Satvinder singh
1 1084 Sep 6th 9:07 am
Sean
Running NWChem
NMR using TPSS and TPSSh with ZORA
Started By : Danielreta
1 1046 Sep 6th 8:47 am
Sean
General Topics
Access DFT solution coefficients for LCAO from python
Started By : Den59
9 1874 Aug 29th 1:34 pm
Den59
General Topics
incosistent DFT energies
Started By : Afdemoura
2 1000 Aug 10th 5:48 am
Afdemoura
Running NWChem
trouble with M06-2X
Started By : Faklerus
6 1537 Aug 1st 3:22 am
Faklerus
Running NWChem
DPLOT errors, movecs question
Started By : Checksum
3 1717 Jul 28th 12:36 pm
Sean
Running NWChem
How to calculate polarizability
Started By : NWfmohri
4 1980 Jul 27th 5:14 pm
NWfmohri
Running NWChem
running Nwchem in parallel
Started By : Neo
4 1949 Jul 27th 9:55 am
Neo
Running NWChem
Electron density.cube file
Started By : P99
1 1930 Jul 27th 7:34 am
Sean
General Topics
DFT convergence issues
Started By : Manndar22
1 1708 Jul 27th 7:30 am
Sean
General Topics
How to specify TZ (Dunning) in an input file.
Started By : NWfmohri
3 938 Jul 18th 8:47 am
Sean
Running NWChem
nfreq failed in task raman
Started By : RamanRamanRaman
2 1171 Jun 25th 11:15 pm
RamanRamanRaman
Running NWChem
scf convergence fails for Uranium based coordination compounds
Started By : Danielreta
9 1683 Jun 10th 6:08 am
Danielreta
General Topics
2 atoms optimization failed
Started By : Me s
3 1122 Mar 28th 10:01 am
Sean
General Topics
Frequency problem!!!!!!!!!!!
Started By : Miblyf
1 1199 Mar 24th 10:07 am
Sean
Running NWChem
Problem with numerical frequency calculation
Started By : Olanky
2 2707 Mar 16th 2:56 pm
Olanky
Running NWChem
problem in calculating mulliken charge
Started By : Zhenjiang
1 1777 Mar 15th 8:36 am
Sean
Running NWChem
Problems with frequency calculations
Started By : Rasmus
1 1588 Feb 29th 10:12 am
Sean
Running NWChem
total dft energy differs from partial energies
Started By : Stanos4
4 3608 Feb 26th 2:05 pm
Sean
Feedback
Using Long Range Corrected DFT Functionals
Started By : Hodg4890
2 1027 Feb 15th 4:12 pm
Hodg4890
Running NWChem
geometry optimization - Load of old vectors failed
Started By : Stanos4
2 1670 Feb 11th 3:09 am
Stanos4
Running NWChem
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