DF-LMP2 İnput Örneği:

***, mp2 aug-cc-pvdz
memory,8000,m
angstrom
nosym
geometry={
O
H 1 0.958
H 1 0.958 2 104.4776
}

SET,CHARGE=0
SET,SPIN=0
GTHRESH,ZERO=1.e-12,ONEINT=1.e-12,TWOINT=1.e-12,ENERGY=1.e-8
PRINT, OPTIONS, MICRO, CPU

basis=avdz
DF-HF,DF_BASIS=avdz    !use avdz/JKFIT fitting basis
DF-MP2,DF_BASIS=avdz   !use avdz/MP2FIT fitting basis
optg

DF-MP2 Bazlarını Tanıtan İnput Örneği:

***, df-mp2 atz
memory,8000,m
angstrom
nosym
geometry={
 C                     1.41321  -0.72996   0.02621 
 C                     0.72215  -0.71439  -1.2077 
 C                    -0.69553  -0.7069   -1.22703 
 C                    -1.42024  -0.71661  -0.01237 
 C                    -0.72893  -0.68406   1.22108 
 C                     0.68875  -0.68996   1.24039 
 H                     2.49504  -0.74155   0.0411 
 H                     1.27449  -0.71512  -2.13801 
 H                    -1.22228  -0.70197  -2.17205 
 H                    -2.50213  -0.71799  -0.02713 
 H                    -1.28116  -0.6616    2.15118 
 H                     1.21561  -0.67202   2.18519 
 Li                    0.00554   1.14083  -0.01091 
}

basis={
! primary basis set, avtz for C and H, def2-qzvp for Li
set,orbital
default,avtz,Li=qzvp

! aux basis for SCF, vtz-jkfit for C and H, def2-qzvp-jkfit for Li
set,jkfit
default,avtz/jkfit,Li=qzvp/jkfit

! aux basis for MP2, avtz-mp2fit for C and H, def2-qzvp-mp2fit for Li 
set,mp2fit
default,avtz/mp2fit,Li=qzvp/mp2fit
}

SET,CHARGE=1
SET,SPIN=0
GTHRESH,ZERO=1.e-12,ONEINT=1.e-12,TWOINT=1.e-12,ENERGY=1.e-8
PRINT, OPTIONS, MICRO, CPU

df-hf
df-mp2