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 +，

就是直接這樣寫就可以。默認(rèn)就是// 之后的級別先做幾何優(yōu)化。收斂之后用//之前的方法做一次單點(diǎn)能計(jì)算。
比如就寫成下面這個(gè)樣子

%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

引用回帖:

3樓: Originally posted by paramecium86 at 2021-08-06 14:05:01
就是直接這樣寫就可以。默認(rèn)就是// 之后的級別先做幾何優(yōu)化。收斂之后用//之前的方法做一次單點(diǎn)能計(jì)算。
比如就寫成下面這個(gè)樣子

%nproc=12
%mem=12GB
#p  MP2/aug-cc-pVTZ//B3LYP/6-311+G**

Title Card  ...

還有個(gè)問題想請教一下，一個(gè)“ΔEZPE is the zero point energy(ZPE) correction at the B3LYP/6-311+G** level”
這個(gè)ΔEzpe是OUT文件里“Zero-point correction=                           0.112679 (Hartree/Particle)”的差值嗎？
簡單點(diǎn)來說，就是A+B=C的一個(gè)弱相互作用的計(jì)算，ΔEzpe就是C的零點(diǎn)能校正值減去A,B兩者的和？

引用回帖:

4樓: Originally posted by 江漢秋影燕 at 2021-08-06 01:44:58
還有個(gè)問題想請教一下，一個(gè)“ΔEZPE is the zero point energy(ZPE) correction at the B3LYP/6-311+G** level”
這個(gè)ΔEzpe是OUT文件里“Zero-point correction=                           0.112679 (Hartree/ ...

是的。

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