(101) Search Results

From NWChem

Displaying 25 results for: Sean Posts
Jump to: navigation, search

Thread Title Replies Views Last Action Forum
How to Set Size of Global Array?
Started By : Yliu
4 211 Mar 30th 7:50 pm
Yliu
Running NWChem
Problem in running CS2 molecule.
Started By : Bikash Patra
2 228 Mar 28th 7:31 am
Bikash Patra
General Topics
DFT Energy failure during calculation
Started By : Kswkoren
2 303 Mar 17th 4:18 pm
Kswkoren
Running NWChem
Why TDDFT doesn't work even after running too long time
Started By : Jabed
6 272 Mar 14th 11:14 am
Sean
Running NWChem
Spin contamination for calculations including iron
Started By : Rasmus
3 583 Feb 17th 9:47 am
Sean
Running NWChem
imaginary frequencies before the translations and rotations are projected out
Started By : Amelia
1 368 Feb 14th 6:02 am
Sean
General Topics
Problem in modifying the subroutine
Started By : Toshiharu Higuchi
13 574 Feb 11th 9:29 pm
Toshiharu Higuchi
NWChem functionality
CCSD(T) calculation with fraction occupation numbers
Started By : Jkr
3 502 Feb 11th 8:50 pm
Xiongyan21
Running NWChem
Wondering about Unit conversion in RT-TDDFT
Started By : Rangsiman
2 311 Feb 4th 9:29 am
Rangsiman
General Topics
Processing tools for Gaussian AIMD
Started By : Haji309
3 396 Feb 1st 6:02 am
Sean
NWChem functionality
Simple input file convergence problem: scf optimize failed
Started By : DanChQ
6 539 Jan 28th 12:38 am
DanChQ
Running NWChem
Problem in getting exchange energy of transition metals.
Started By : Bikash Patra
2 232 Jan 24th 9:32 am
Bikash Patra
General Topics
compiling on centos~~ can't find Python.h
Started By : Zww9
10 919 Jan 18th 11:36 am
Zww9
Compiling NWChem
External electric field in RT-TDDFT
Started By : Toshiharu Higuchi
4 311 Jan 13th 5:43 pm
Toshiharu Higuchi
NWChem functionality
Chelation energy
Started By : YuanqingWang
1 295 Jan 9th 6:22 am
Sean
General Topics
Euler propagator in rt_tddft
Started By : Bikash
2 402 Dec 28th 3:07 pm
Bikash
General Topics
Singularity in Pulay matrix - what does this error means ?
Started By : Neo
3 257 Dec 23rd 6:34 am
Sean
General Topics
RT-TDDFT with water (based on a tutorial) not working
Started By : Dudektria
5 378 Nov 30th 1:04 pm
Dudektria
Running NWChem
QMMM and coordinates
Started By : Zzdbl520
2 502 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
9 412 Nov 11th 9:20 am
Edoapra
Running NWChem
converged movecs and number of parallel processes
Started By : Zyzhang
2 330 Nov 9th 6:38 pm
Edoapra
Running NWChem
AO overlap for different geometries
Started By : Chemicalcraig
2 378 Nov 8th 10:27 am
Chemicalcraig
General Topics
Feature request: improve MO output
Started By : WillEverett
1 472 Oct 20th 6:30 am
Sean
NWChem functionality
problem about the setting temperature in car parrinello iteration
Started By : Zhenjiang
3 871 Sep 22nd 6:13 am
Lujb15
Running NWChem
"ccsd_t: MA error sgl"
Started By : Chiensh
6 457 Sep 21st 1:36 pm
Jhammond
Running NWChem
Jump to page 1Prev 25234Next 25Last

Who's here now Members 0 Guests 0 Bots/Crawler 0


AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC