BSSE gasphase.in

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