The geometries of the
complexes and the respective monomers were fully
optimized at the B3LYP/6-311+G** level. The inter-
action energies in gas phase used in the discussions
were calculated by
(1)
where Ecomplex, EMAX (or EHOY), and EFA are the
MP2/aug-cc-pVTZ//B3LYP/6-311+G** single-point
energies of the hydrogen- and halogen-bonded com-
plex, MAX (X = F, Cl, Br, NO2, H, OH, CH3, and
NH2), HOY (Y = F, Cl, and Br), and FA, respectively.
ΔEBSSE is the BSSE (Basis Set Superposition Error)
correction estimated at the same level using the stan-
dard counterpoise method [13] and the BSSE correc-
tion did not been taken into account the structure relax-
ation of molecules. ΔEZPE is the zero point energy
(ZPE) correction at the B3LYP/6-311+G** level.
The previous research [14] indicated the reliability
of the MP2/aug-cc-pVTZ level in describing the
H-bond energies, which gives us confidence to assume
that the level used at least gives reliable trend about
H-bond energies. Therefore, the MP2/aug-cc-pVTZ
int complex MAX HOY
FA BSSE ZPE
(or )
,
E E E E
E E E
Δ = −
− + Δ +，
还有个问题想请教一下，一个“ΔEZPE is the zero point energy(ZPE) correction at the B3LYP/6-311+G** level”
这个ΔEzpe是OUT文件里“Zero-point correction= 0.112679 (Hartree/Particle)”的差值吗？
简单点来说，就是A+B=C的一个弱相互作用的计算，ΔEzpe就是C的零点能校正值减去A,B两者的和？
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The geometries of the
complexes and the respective monomers were fully
optimized at the B3LYP/6-311+G** level. The inter-
action energies in gas phase used in the discussions
were calculated by
(1)
where Ecomplex, EMAX (or EHOY), and EFA are the
MP2/aug-cc-pVTZ//B3LYP/6-311+G** single-point
energies of the hydrogen- and halogen-bonded com-
plex, MAX (X = F, Cl, Br, NO2, H, OH, CH3, and
NH2), HOY (Y = F, Cl, and Br), and FA, respectively.
ΔEBSSE is the BSSE (Basis Set Superposition Error)
correction estimated at the same level using the stan-
dard counterpoise method [13] and the BSSE correc-
tion did not been taken into account the structure relax-
ation of molecules. ΔEZPE is the zero point energy
(ZPE) correction at the B3LYP/6-311+G** level.
The previous research [14] indicated the reliability
of the MP2/aug-cc-pVTZ level in describing the
H-bond energies, which gives us confidence to assume
that the level used at least gives reliable trend about
H-bond energies. Therefore, the MP2/aug-cc-pVTZ
int complex MAX HOY
FA BSSE ZPE
(or )
,
E E E E
E E E
Δ = −
− + Δ +，
就是直接这样写就可以。默认就是// 之后的级别先做几何优化。收敛之后用//之前的方法做一次单点能计算。
比如就写成下面这个样子
%nproc=12
%mem=12GB
#p MP2/aug-cc-pVTZ//B3LYP/6-311+G**
Title Card Required
0 1
O 2.02108972 4.36731101 0.00000000
H 2.98108972 4.36731101 0.00000000
H 1.70063513 5.27224684 0.00000000
还有个问题想请教一下，一个“ΔEZPE is the zero point energy(ZPE) correction at the B3LYP/6-311+G** level”
这个ΔEzpe是OUT文件里“Zero-point correction= 0.112679 (Hartree/Particle)”的差值吗？
简单点来说，就是A+B=C的一个弱相互作用的计算，ΔEzpe就是C的零点能校正值减去A,B两者的和？
是的。
谢谢您了