SEARCH
TOOLBOX
LANGUAGES
Forum Menu

(66) Search Results

From NWChem

Displaying 25 results for: charge
Jump to: navigation, search

Thread Title Replies Views Last Action Forum
ESP module
Started By : Chloe
3 70 Apr 26th 9:11 am
Bert
NWChem functionality
Can't run scf on water
Started By : Dberry
0 14 Apr 25th 3:11 pm
Dberry
Running NWChem
Help with DFT and Cosmo
Started By : Rpmuller
5 90 Apr 23rd 7:48 am
Rpmuller
General Topics
(Solved) (Optimization task) calculation doesn't proceed at certain state
Started By : Yjleedaniel
5 122 Apr 10th 2:14 am
Dandelion
QMMM
an question about QMMMM NEB Calculation
Started By : Dandelion
0 16 Apr 10th 2:10 am
Dandelion
QMMM
Linear Dependencies
Started By : Roo464
1 51 Apr 9th 1:41 pm
Bert
QMMM
cdft issue
Started By : Fl3p
11 439 Apr 5th 8:50 am
Bert
Running NWChem
DFT Projecting from a Small Basis into a Large Basis
Started By : Mkennedy8
1 45 Mar 29th 9:08 am
Edoapra
Running NWChem
Problem doing calculation with ~20000 bqs
Started By : John b
2 82 Mar 16th 10:46 am
Niri
General Topics
Electron transfer between fragments of a conjugated molecule
Started By : Mikewykes
1 107 Mar 7th 12:10 pm
Bert
General Topics
How to use QM/MM in NWchem to calculate the force field parameters?
Started By : Fantastic2012
2 227 Mar 7th 3:09 am
Fantastic2012
QMMM
how to plot the potential distribution including internal HF, XC etc, and external E-field etc
Started By : Xiaotianzhou
1 112 Mar 2nd 7:48 am
Niri
General Topics
Problems with B3LYP-D3 frequency calculation
Started By : Stigrs
2 174 Mar 1st 7:10 am
Stigrs
Running NWChem
QM/MM calculation with a charge qm region
Started By : Ggcb
1 127 Feb 23rd 10:29 pm
Marat
QMMM
PDCharges
Started By : P99
12 301 Feb 17th 6:54 pm
Bert
General Topics
COSMO convergence
Started By : P99
7 194 Feb 16th 7:27 am
P99
General Topics
0:0:dai_write_param: filename too long::: 97
Started By : Jbaltrus
5 162 Feb 12th 6:54 am
Jbaltrus
Running NWChem
Segmentation Violation error for Cr2 PBE aug-cc-pvqz
Started By : Marcindulak
11 364 Feb 9th 12:54 pm
Marcindulak
Running NWChem
COSMO output questions
Started By : Redmilps
2 157 Feb 7th 10:11 pm
Redmilps
NWChem functionality
a molpro CCSD(t) calculation with BSSE correction and bond function input file to nwchem input
Started By : Luyunpeng
5 185 Feb 7th 10:48 am
Bert
Running NWChem
MP2 charges
Started By : Guest -
11 278 Jan 27th 1:24 pm
Bert
NWChem functionality
topology problem
Started By : Bmaiti
3 235 Jan 26th 1:18 pm
Bert
General Topics
Can geometry optimization be done together with spin constrain (using cdft)?
Started By : Xiaotianzhou
0 160 Jan 20th 12:57 am
Xiaotianzhou
General Topics
How can I add a point charge near the molecules in QM calculation
Started By : Guest -
1 191 Jan 18th 9:57 pm
Niri
General Topics
fxc: calc_type-l3d logic wrong
Started By : Guest -
3 165 Jan 13th 6:03 pm
Edoapra
NWChem functionality
Jump to page 123Next 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