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Displaying 25 results for: Sean Posts
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Thread Title Replies Views Last Action Forum
optimization in qmd problem
Started By : Miblyf
1 316 Jul 28th 6:31 am
Sean
Running NWChem
VSCF - cubic and quartic anharmonicities
Started By : Nicole
2 394 Jul 24th 5:39 am
Nicole
NWChem functionality
Failure to converge DFT geometry opt after ~40 steps
Started By : Zww9
1 512 Jul 7th 4:10 am
Sean
Running NWChem
How to improve the speed of dft optimization of Cu in ecp model
Started By : Liuwanqi
4 561 Jun 23rd 2:25 am
Liuwanqi
Running NWChem
fractional electron charge
Started By : Subrata.jana
1 586 Jun 22nd 6:40 am
Subrata.jana
General Topics
Curious about specifying amount of memory for MPI.
Started By : Rangsiman
1 338 Jun 20th 4:34 am
Sean
Running NWChem
another qmd problem
Started By : Miblyf
1 370 Jun 1st 4:44 am
Miblyf
Running NWChem
qmd problem
Started By : Miblyf
2 338 May 30th 5:39 pm
Miblyf
Running NWChem
Constraints on an atom for optimization calculations
Started By : Chirag
6 666 May 29th 9:05 am
Chirag
Running NWChem
Tips for black box scf convergence
Started By : Jhs5rjs
3 2178 May 21st 8:56 am
Xiongyan21
Running NWChem
Is it possible to combine FON and the Raman calculations?
Started By : AisanahtuE
1 424 Apr 30th 9:34 pm
AisanahtuE
General Topics
Spin of excited states from TDDFT
Started By : Alvert92
3 585 Apr 21st 5:13 am
Sean
Running NWChem
How to Set Size of Global Array?
Started By : Yliu
4 514 Mar 30th 8:50 pm
Yliu
Running NWChem
Problem in running CS2 molecule.
Started By : Bikash Patra
2 448 Mar 28th 8:31 am
Bikash Patra
General Topics
DFT Energy failure during calculation
Started By : Kswkoren
2 729 Mar 17th 5:18 pm
Kswkoren
Running NWChem
Why TDDFT doesn't work even after running too long time
Started By : Jabed
6 594 Mar 14th 12:14 pm
Sean
Running NWChem
about wcut in nwpw_input?
Started By : Kwaldner
2 842 Feb 26th 5:55 am
Kwaldner
Feedback
Spin contamination for calculations including iron
Started By : Rasmus
3 1497 Feb 17th 10:47 am
Sean
Running NWChem
imaginary frequencies before the translations and rotations are projected out
Started By : Amelia
1 642 Feb 14th 7:02 am
Sean
General Topics
Problem in modifying the subroutine
Started By : Toshiharu Higuchi
13 1184 Feb 11th 10:29 pm
Toshiharu Higuchi
NWChem functionality
CCSD(T) calculation with fraction occupation numbers
Started By : Jkr
3 786 Feb 11th 9:50 pm
Xiongyan21
Running NWChem
Wondering about Unit conversion in RT-TDDFT
Started By : Rangsiman
2 558 Feb 4th 10:29 am
Rangsiman
General Topics
Processing tools for Gaussian AIMD
Started By : Haji309
3 822 Feb 1st 7:02 am
Sean
NWChem functionality
Simple input file convergence problem: scf optimize failed
Started By : DanChQ
6 1141 Jan 28th 1:38 am
DanChQ
Running NWChem
Problem in getting exchange energy of transition metals.
Started By : Bikash Patra
2 393 Jan 24th 10:32 am
Bikash Patra
General Topics
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