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Displaying 25 results for: Sean Posts
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Thread Title Replies Views Last Action Forum
Tips for black box scf convergence
Started By : Jhs5rjs
3 1287 May 21st 7:56 am
Xiongyan21
Running NWChem
about wcut in nwpw_input?
Started By : Kwaldner
2 524 May 19th 3:02 pm
Bylaska
Feedback
Is it possible to combine FON and the Raman calculations?
Started By : AisanahtuE
1 259 Apr 30th 8:34 pm
AisanahtuE
General Topics
Spin of excited states from TDDFT
Started By : Alvert92
3 265 Apr 21st 4:13 am
Sean
Running NWChem
DPLOT in RT-TDDFT
Started By : Vinayak
2 264 Apr 8th 2:55 am
Vinayak
Running NWChem
How to Set Size of Global Array?
Started By : Yliu
4 278 Mar 30th 7:50 pm
Yliu
Running NWChem
Problem in running CS2 molecule.
Started By : Bikash Patra
2 287 Mar 28th 7:31 am
Bikash Patra
General Topics
DFT Energy failure during calculation
Started By : Kswkoren
2 375 Mar 17th 4:18 pm
Kswkoren
Running NWChem
Why TDDFT doesn't work even after running too long time
Started By : Jabed
6 328 Mar 14th 11:14 am
Sean
Running NWChem
Spin contamination for calculations including iron
Started By : Rasmus
3 657 Feb 17th 9:47 am
Sean
Running NWChem
imaginary frequencies before the translations and rotations are projected out
Started By : Amelia
1 427 Feb 14th 6:02 am
Sean
General Topics
Problem in modifying the subroutine
Started By : Toshiharu Higuchi
13 729 Feb 11th 9:29 pm
Toshiharu Higuchi
NWChem functionality
CCSD(T) calculation with fraction occupation numbers
Started By : Jkr
3 574 Feb 11th 8:50 pm
Xiongyan21
Running NWChem
Wondering about Unit conversion in RT-TDDFT
Started By : Rangsiman
2 356 Feb 4th 9:29 am
Rangsiman
General Topics
Processing tools for Gaussian AIMD
Started By : Haji309
3 509 Feb 1st 6:02 am
Sean
NWChem functionality
Simple input file convergence problem: scf optimize failed
Started By : DanChQ
6 673 Jan 28th 12:38 am
DanChQ
Running NWChem
Problem in getting exchange energy of transition metals.
Started By : Bikash Patra
2 264 Jan 24th 9:32 am
Bikash Patra
General Topics
compiling on centos~~ can't find Python.h
Started By : Zww9
10 1032 Jan 18th 11:36 am
Zww9
Compiling NWChem
External electric field in RT-TDDFT
Started By : Toshiharu Higuchi
4 391 Jan 13th 5:43 pm
Toshiharu Higuchi
NWChem functionality
Chelation energy
Started By : YuanqingWang
1 352 Jan 9th 6:22 am
Sean
General Topics
Euler propagator in rt_tddft
Started By : Bikash
2 468 Dec 28th 3:07 pm
Bikash
General Topics
Singularity in Pulay matrix - what does this error means ?
Started By : Neo
3 324 Dec 23rd 6:34 am
Sean
General Topics
RT-TDDFT with water (based on a tutorial) not working
Started By : Dudektria
5 455 Nov 30th 1:04 pm
Dudektria
Running NWChem
QMMM and coordinates
Started By : Zzdbl520
2 663 Nov 21st 11:37 pm
Zzdbl520
QMMM
About the PBE0 optimization! Why cannot it continue? Is there any error in the input file?
Started By : Greatqi
9 478 Nov 11th 9:20 am
Edoapra
Running NWChem
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