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Displaying 26 results for: Sean Posts
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Thread Title Replies Views Last Action Forum
How to improve the speed of dft optimization of Cu in ecp model
Started By : Liuwanqi
4 480 Jun 23rd 2:25 am
Liuwanqi
Running NWChem
fractional electron charge
Started By : Subrata.jana
1 537 Jun 22nd 6:40 am
Subrata.jana
General Topics
Curious about specifying amount of memory for MPI.
Started By : Rangsiman
1 293 Jun 20th 4:34 am
Sean
Running NWChem
another qmd problem
Started By : Miblyf
1 327 Jun 1st 4:44 am
Miblyf
Running NWChem
qmd problem
Started By : Miblyf
2 300 May 30th 5:39 pm
Miblyf
Running NWChem
Constraints on an atom for optimization calculations
Started By : Chirag
6 589 May 29th 9:05 am
Chirag
Running NWChem
Tips for black box scf convergence
Started By : Jhs5rjs
3 1940 May 21st 8:56 am
Xiongyan21
Running NWChem
Is it possible to combine FON and the Raman calculations?
Started By : AisanahtuE
1 383 Apr 30th 9:34 pm
AisanahtuE
General Topics
Spin of excited states from TDDFT
Started By : Alvert92
3 503 Apr 21st 5:13 am
Sean
Running NWChem
DPLOT in RT-TDDFT
Started By : Vinayak
2 437 Apr 8th 3:55 am
Vinayak
Running NWChem
How to Set Size of Global Array?
Started By : Yliu
4 465 Mar 30th 8:50 pm
Yliu
Running NWChem
Problem in running CS2 molecule.
Started By : Bikash Patra
2 416 Mar 28th 8:31 am
Bikash Patra
General Topics
DFT Energy failure during calculation
Started By : Kswkoren
2 634 Mar 17th 5:18 pm
Kswkoren
Running NWChem
Why TDDFT doesn't work even after running too long time
Started By : Jabed
6 516 Mar 14th 12:14 pm
Sean
Running NWChem
about wcut in nwpw_input?
Started By : Kwaldner
2 760 Feb 26th 5:55 am
Kwaldner
Feedback
Spin contamination for calculations including iron
Started By : Rasmus
3 1415 Feb 17th 10:47 am
Sean
Running NWChem
imaginary frequencies before the translations and rotations are projected out
Started By : Amelia
1 590 Feb 14th 7:02 am
Sean
General Topics
Problem in modifying the subroutine
Started By : Toshiharu Higuchi
13 1094 Feb 11th 10:29 pm
Toshiharu Higuchi
NWChem functionality
CCSD(T) calculation with fraction occupation numbers
Started By : Jkr
3 734 Feb 11th 9:50 pm
Xiongyan21
Running NWChem
Wondering about Unit conversion in RT-TDDFT
Started By : Rangsiman
2 485 Feb 4th 10:29 am
Rangsiman
General Topics
Processing tools for Gaussian AIMD
Started By : Haji309
3 739 Feb 1st 7:02 am
Sean
NWChem functionality
Simple input file convergence problem: scf optimize failed
Started By : DanChQ
6 1031 Jan 28th 1:38 am
DanChQ
Running NWChem
Problem in getting exchange energy of transition metals.
Started By : Bikash Patra
2 355 Jan 24th 10:32 am
Bikash Patra
General Topics
compiling on centos~~ can't find Python.h
Started By : Zww9
10 1429 Jan 18th 12:36 pm
Zww9
Compiling NWChem
External electric field in RT-TDDFT
Started By : Toshiharu Higuchi
4 539 Jan 13th 6:43 pm
Toshiharu Higuchi
NWChem functionality
Chelation energy
Started By : YuanqingWang
1 480 Jan 9th 7:22 am
Sean
General Topics
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