*From*: WU Yanbin <wuyb02__gmail.com>*Subject*: CCL: Zero-point energy calculations between two species*Date*: Fri, 21 Jan 2011 12:20:11 -0600

Dear all,

I'm using MP2/aug-cc-pVDZ to compute the interaction energy between two species A and B.

The electronic interaction energy was corrected for basis set superposition error by counterpoise method.

In order to compare with experimental interaction energy, the zero point energy (ZPE) needs to be added to the electronic interaction energy.

My question is:

Should be delta(ZPE) be computed by ZPE(A+B)-ZPE(A_B)-ZPE(B_A), or just ZPE(A+B)-Z(A)-Z(B)?

ZPE(A+B) is the zero point energy for the A+B dimer.

ZPE(A_B) is the zero point energy for A, with B as ghost atom. Similar for ZPE(B_A).

ZPE(A) is the zero point energy for A monomer. Similar for ZPE(B_A).

Do let me know if the question is not made clear.

Thank you.

Best,

Yanbin