BSSE solv nobasis.in: Difference between revisions
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<nowiki>#p b3lyp/gen 6d scrf=(SMD,solvent=water)</nowiki> | <nowiki>#p b3lyp/gen 6d scrf=(SMD,solvent=water)</nowiki> | ||
Calculation of 1 water molecule (fragment 1) of the water dimer with no basis sets of fragment 2 | |||
0 1 | 0 1 | ||
| Line 19: | Line 19: | ||
1 2 3 0 | 1 2 3 0 | ||
6-31+g* | |||
**** | <nowiki>6-31+g*</nowiki> | ||
<nowiki>****</nowiki> | |||
Latest revision as of 12:04, 17 June 2011
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%nproc=4
#p b3lyp/gen 6d scrf=(SMD,solvent=water)
Calculation of 1 water molecule (fragment 1) of the water dimer with no 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
1 2 3 0
6-31+g*
****