| 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 |
|
|