BSSE gasphase.in: Difference between revisions
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BSSE calculation for water dimer | BSSE calculation for water dimer | ||
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<nowiki>O(Fragment=1) 1.500856 0.004004 -0.120974</nowiki> | <nowiki>O(Fragment=1) 1.500856 0.004004 -0.120974</nowiki> | ||
Revision as of 11:43, 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