BSSE solv withbasis.in: Difference between revisions
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<nowiki>%nproc=4</nowiki> | |||
<nowiki>#p b3lyp/6-31+g* scrf=(SMD,solvent=water)</nowiki> | |||
<nowiki>Calculation of 1 water molecule (fragment 1) of the water dimer with the basis sets of fragment 2 </nowiki> | |||
0 1 | |||
8 0 -1.469048 0.100428 0.062886 | |||
1 0 -0.487284 0.020075 0.021739 | |||
1 0 -1.802445 -0.689028 -0.394372 | |||
O-Bq 0 1.339215 -0.059359 -0.102024 | |||
H-Bq 0 1.651237 -0.508331 0.702361 | |||
H-Bq 0 1.677156 0.848729 -0.016626 | |||
Latest revision as of 12:02, 17 June 2011
go back to Main Page, Computational Resources, GAUSSIAN, G09, How to compute BSSE
%nproc=4
#p b3lyp/6-31+g* scrf=(SMD,solvent=water)
Calculation of 1 water molecule (fragment 1) of the water dimer with the basis sets of fragment 2
0 1
8 0 -1.469048 0.100428 0.062886 1 0 -0.487284 0.020075 0.021739 1 0 -1.802445 -0.689028 -0.394372 O-Bq 0 1.339215 -0.059359 -0.102024 H-Bq 0 1.651237 -0.508331 0.702361 H-Bq 0 1.677156 0.848729 -0.016626