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Displaying 25 results for: charge

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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
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