35 |
|
* |
36 |
|
* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
37 |
|
* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
38 |
< |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
38 |
> |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). |
39 |
|
* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
40 |
|
* [4] , Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). * |
41 |
|
*/ |
103 |
|
seleMan_.setSelectionSet(evaluator_.evaluate()); |
104 |
|
} |
105 |
|
|
106 |
– |
int runningTot = 0; |
106 |
|
for (sd = seleMan_.beginSelected(i); sd != NULL; |
107 |
|
sd = seleMan_.nextSelected(i)) { |
108 |
|
|