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Displaying 25 results for: Sean Posts
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Thread Title Replies Views Last Action Forum
MK-CCSD on Kogence isn't much faster as expected.
Started By : Vladimir
3 51 Oct 10th 9:20 am
Vladimir
Running NWChem
meta-gga tddft
Started By : Subrata.jana
1 40 Oct 5th 5:26 am
Sean
General Topics
crystal optimize
Started By : Miblyf
1 49 Oct 5th 4:58 am
Sean
Running NWChem
input file for iodine compounds
Started By : Manu nwchem
1 77 Oct 5th 4:57 am
Sean
General Topics
An error related to the specified geometry in NWPW model
Started By : Liuwanqi
1 46 Aug 28th 4:40 am
Sean
Running NWChem
Raman plot point number
Started By : Faklerus
4 80 Aug 1st 4:16 am
Faklerus
NWChem functionality
optimization in qmd problem
Started By : Miblyf
1 70 Jul 28th 6:31 am
Sean
Running NWChem
VSCF - cubic and quartic anharmonicities
Started By : Nicole
2 96 Jul 24th 5:39 am
Nicole
NWChem functionality
Failure to converge DFT geometry opt after ~40 steps
Started By : Zww9
1 97 Jul 7th 4:10 am
Sean
Running NWChem
How to improve the speed of dft optimization of Cu in ecp model
Started By : Liuwanqi
4 174 Jun 23rd 2:25 am
Liuwanqi
Running NWChem
fractional electron charge
Started By : Subrata.jana
1 125 Jun 22nd 6:40 am
Subrata.jana
General Topics
Curious about specifying amount of memory for MPI.
Started By : Rangsiman
1 131 Jun 20th 4:34 am
Sean
Running NWChem
another qmd problem
Started By : Miblyf
1 124 Jun 1st 4:44 am
Miblyf
Running NWChem
qmd problem
Started By : Miblyf
2 138 May 30th 5:39 pm
Miblyf
Running NWChem
Constraints on an atom for optimization calculations
Started By : Chirag
6 189 May 29th 9:05 am
Chirag
Running NWChem
Tips for black box scf convergence
Started By : Jhs5rjs
3 784 May 21st 8:56 am
Xiongyan21
Running NWChem
about wcut in nwpw_input?
Started By : Kwaldner
2 327 May 19th 4:02 pm
Bylaska
Feedback
Is it possible to combine FON and the Raman calculations?
Started By : AisanahtuE
1 192 Apr 30th 9:34 pm
AisanahtuE
General Topics
Spin of excited states from TDDFT
Started By : Alvert92
3 163 Apr 21st 5:13 am
Sean
Running NWChem
DPLOT in RT-TDDFT
Started By : Vinayak
2 187 Apr 8th 3:55 am
Vinayak
Running NWChem
How to Set Size of Global Array?
Started By : Yliu
4 167 Mar 30th 8:50 pm
Yliu
Running NWChem
Problem in running CS2 molecule.
Started By : Bikash Patra
2 188 Mar 28th 8:31 am
Bikash Patra
General Topics
DFT Energy failure during calculation
Started By : Kswkoren
2 244 Mar 17th 5:18 pm
Kswkoren
Running NWChem
Why TDDFT doesn't work even after running too long time
Started By : Jabed
6 226 Mar 14th 12:14 pm
Sean
Running NWChem
Spin contamination for calculations including iron
Started By : Rasmus
3 525 Feb 17th 10:47 am
Sean
Running NWChem
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