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Displaying 25 results for: charge
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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
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