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3.10. FMO–1 RESULT
3.10.1
37
< monomer rhf energy >
[ rhf(E’+ext) ] :
The monomer energy of each fragment including the nucleus potential and the interaction
energy with the external potential. The contribution of the environmental electrostatic
potential is excluded (see the sections 4.1.1 and 4.1.5).
(
)
ext
E ′ HF
+ T r DHF
+ EIZ + EIZext
I
I VI
[ rhf(E’) ] :
The value obtained by excluding the interaction energy with the external potential from
the [ rhf(E’+ext) ] . Thus, in the case that the external potential dose not exist, this value
is equivalent to the [ rhf(E’+ext) ] (see the sections 4.1.4).
E ′ HF
+ EIZ
I
3.10.2
< monomer cmp2 corr. energy >
[ cmp2(normal) ] :
The MP2 correlation energy of each monomer (see the sections 4.4.1).
corr(M P 2)
EI
[ cmp2(grimme) ] :
The SCS–MP2 correlation energy of each monomer with Grimme’s factor (see the sections
4.4.1 and 4.4.3).
corr(M P 2−1)
EI
[ cmp2(jung) ] :
SCS–MP2 correlation energy of each monomer with Jung’s factor (see the sections 4.4.1
and 4.4.3).
corr(M P 2−2)
EI
[ cmp2(hill) ] :
SCS–MP2 correlation energy of each monomer with Hill’s factor (see the sections 4.4.1 and
4.4.3).
corr(M P 2−3)
EI
3.10.3
< monomer ri–cmp2 corr. energy >
[ ri–cmp2(normal) ] :
The RI–MP2 correlation energy of each monomer (see the sections 4.5.1).
corr(RI−M P 2)
EI
3.10.4
< monomer lmp2 corr. energy >
[ lmp2 ] :
The LMP2 correlation energy of each monomer (see the sections 4.6.1).
corr(LM P 2)
EI