Molpro: Calculate Stationary Energy

***,test-input-SE-molpro                                       !! <Comment with exclamation !>

!CCSD(T)/6-31+G*//b3lyp/6-31+G*                                !! <Comment with exclamation !>

!16GB 4cpu                                                     !! <Comment with exclamation !>

memory,9216,m                                                  !! <Set memory usage, 9216. m is 9216 000 000 words.

!file,1,integral.int

!file,2,wfu.wfu

geomtyp=xyz                                                    !! <Type of coordinate system>

geometry

50                                                             !! <Number of atoms>

300

 C                  2.07590464    0.83807437    1.19631256     !! <Coordinate in XYZ>

 C                  2.81823679    1.14708900   -0.11365721

 V                  2.19985704    0.36467912   -1.27995158

...

...

 N                 -2.13448061    1.24730955   -0.42969797

 O                 -0.90244589    1.69315366   -0.34900540

end                                                             !! <End of molecule specification>

gprint,basis  

basis={

default,6-311+g(d,p)                                            !! <Define Basis set>

}

{hf                                                             !! <Calculation Task: single-point energy>

wf,97,1,1}                                                      !! < This line is setting of electronics info: WF,elec,sym,spin

                                                                !! 97 is number of electron. 

                                                                !! 1 is group symmetry C1. 

                                                                !! 1 is symmetry of spin, in this case is doublet

ccsd(t)                                                         !! <Method of calculation>

!End of input file

molpro energy.inp -o energy.out