BSSE gasphase.in: Difference between revisions
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go back to [[Main Page]], [[Computational Resources]], [[GAUSSIAN]], [[G09]] | go back to [[Main Page]], [[Computational Resources]], [[GAUSSIAN]], [[G09]], [[How to compute BSSE]] | ||
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<nowiki>%nproc=4</nowiki> | |||
<nowiki>#p b3lyp/6-31+g* Counterpoise=2</nowiki> | |||
BSSE calculation for water dimer | |||
0 1 | |||
<nowiki>O(Fragment=1) 1.500856 0.004004 -0.120974</nowiki> | |||
<nowiki>H(Fragment=1) 0.533657 -0.034553 0.014810</nowiki> | |||
<nowiki>H(Fragment=1) 1.890683 -0.016160 0.764933</nowiki> | |||
<nowiki>O(Fragment=2) -1.368708 -0.003639 0.108981</nowiki> | |||
<nowiki>H(Fragment=2) -1.769420 -0.748434 -0.365372</nowiki> | |||
<nowiki>H(Fragment=2) -1.712107 0.796225 -0.318423</nowiki> | |||
Latest revision as of 11:44, 17 June 2011
go back to Main Page, Computational Resources, GAUSSIAN, G09, How to compute BSSE
%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