BSSE gasphase.in: Difference between revisions
Jump to navigation
Jump to search
No edit summary |
No edit summary |
||
| Line 7: | Line 7: | ||
<nowiki>#p b3lyp/6-31+g* Counterpoise=2</nowiki> | <nowiki>#p b3lyp/6-31+g* Counterpoise=2</nowiki> | ||
BSSE calculation for water dimer | |||
0 1 | 0 1 | ||
O(Fragment=1) 1.500856 0.004004 -0.120974 | |||
H(Fragment=1) 0.533657 -0.034553 0.014810 | |||
H(Fragment=1) 1.890683 -0.016160 0.764933 | |||
O(Fragment=2) -1.368708 -0.003639 0.108981 | |||
H(Fragment=2) -1.769420 -0.748434 -0.365372 | |||
H(Fragment=2) -1.712107 0.796225 -0.318423 | |||
Revision as of 11:42, 17 June 2011
go back to Main Page, Computational Resources, GAUSSIAN, G09
%nproc=4
#p b3lyp/6-31+g* Counterpoise=2
BSSE calculation for water dimer
0 1 O(Fragment=1) 1.500856 0.004004 -0.120974 H(Fragment=1) 0.533657 -0.034553 0.014810 H(Fragment=1) 1.890683 -0.016160 0.764933 O(Fragment=2) -1.368708 -0.003639 0.108981 H(Fragment=2) -1.769420 -0.748434 -0.365372 H(Fragment=2) -1.712107 0.796225 -0.318423