Orca disp.in: Difference between revisions
Jump to navigation
Jump to search
New page: # #Single point calculation for the Dispersion on a B3LYP optimized calculation (in G09) # ! B3LYP TZVP VeryTightSCF VDW * xyz 0 1 N 2.753208 1.324293 -0.950643 N 2.232023 -0.... |
No edit summary |
||
| (6 intermediate revisions by the same user not shown) | |||
| Line 1: | Line 1: | ||
go back to [[Main Page]], [[Computational Resources]], [[Computational Codes]], [[ORCA]] | |||
_______ | |||
* xyz 0 1 | |||
<nowiki>#</nowiki> | |||
<nowiki>#Single point calculation for the Dispersion on a B3LYP optimized calculation (in G09)</nowiki> | |||
<nowiki>#</nowiki> | |||
<nowiki>! B3LYP TZVP VeryTightSCF VDW</nowiki> | |||
<nowiki>* xyz 0 1</nowiki> | |||
N 2.753208 1.324293 -0.950643 | N 2.753208 1.324293 -0.950643 | ||
N 2.232023 -0.785915 -0.029264 | N 2.232023 -0.785915 -0.029264 | ||
| Line 23: | Line 32: | ||
H -2.787862 -1.442035 -1.453289 | H -2.787862 -1.442035 -1.453289 | ||
H -3.658613 0.789980 -0.790215 | H -3.658613 0.789980 -0.790215 | ||
* | <nowiki>*</nowiki> | ||
Latest revision as of 12:24, 9 September 2010
go back to Main Page, Computational Resources, Computational Codes, ORCA
_______
#
#Single point calculation for the Dispersion on a B3LYP optimized calculation (in G09)
#
! B3LYP TZVP VeryTightSCF VDW
* xyz 0 1
N 2.753208 1.324293 -0.950643 N 2.232023 -0.785915 -0.029264 N 2.455670 0.340045 -0.469156 C 1.156358 -0.884156 1.002763 H 1.140714 -1.943232 1.265050 H 1.459031 -0.321182 1.894602 C -0.198590 -0.422264 0.516559 C -0.697439 0.832969 0.885497 C -0.964074 -1.236209 -0.330835 C -1.938787 1.269618 0.416700 H -0.116222 1.468280 1.549564 C -2.202383 -0.801705 -0.799905 H -0.584199 -2.212390 -0.621493 C -2.692388 0.452942 -0.426300 H -2.315326 2.244447 0.712354 H -2.787862 -1.442035 -1.453289 H -3.658613 0.789980 -0.790215
*