CCL: Zero-point energy calculations between two species
- 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