! EXAM 43.
! methane G3(MP2,CCSD(T)) heat of formation
! 6-31G(d) has 23 AOs and 23 MOs,
! G3Large has 79 AOs and 74 MOs.
!
! SUMMARY OF G3(MP2) CALCULATIONS
! --------------------------------------------------------
! MP2/6-31G(D) = -40.332552 CCSD(T)/6-31G(D)= -40.355850
! MP2/G3MP2LARGE = -40.404248 BASIS CONTRIBUT = -.071696
! ZPE(HF/6-31G(D)= .042659 ZPE SCALE FACTOR= .892900
! HLC = -.036680 FREE ENERGY = .030480
! THERMAL ENERGY = .050629 THERMAL ENTHALPY= .051573
! --------------------------------------------------------
! E(G3(MP2)) @ 0K= -40.421567 E(G3(MP2)) @298K= -40.418715
! H(G3(MP2)) = -40.417771 G(G3(MP2)) = -40.438863
! --------------------------------------------------------
! HEAT OF FORMATION (0K): -16.01 KCAL/MOL
! HEAT OF FORMATION (298K): -17.83 KCAL/MOL
! --------------------------------------------------------
! The literature, namely JCP 110,4705(1999), says the
! heat of formation by G3(MP2,QCISD(T)) = -17.8 @ 298
!
! This run substitutes the standard CCSD(T) energy for
! QCI, as considered by
! L.A.Curtiss, K.Ragavachari, P.C.Redfern, A.G.Baboul,
! J.A.Pople Chem.Phys.Lett. 314, 101-107(1999)
!
! RUNTYP=G3MP2 performs a sequence of computations,
! First, using the 6-31G(d) Cartesian GTO basis set:
! HF geometry optimization (much like runtyp=optimize)
! HF frequencies and ZPE evaluation (runtyp=hessian)
! MP2 geometry, with no frozen cores (runtyp=optimize)
! CCSD(T) energy calculation (runtyp=energy)
! Then, using the G3Large basis, as spherical harmonics:
! MP2 energy calculation, with frozen cores
! All these intermediate energies are then gathered up
! by the G3(MP2,CCSD(T)) recipe to produce the results.
!
! Note that there is no particular input. The two basis
! sets that are used, and the switch from Cartesian to
! spherical harmonics is handled internally, so there is
! no $BASIS group. The bases and atomic thermochemistry
! are available for H-Ar, except for the noble gases.
! The reference state must be RHF.
! Parallel computation is enabled.
!
! You can assist the run by giving a converged HF/6-31G(d)
! geometry in $DATA, although this is not necessary.
!
$contrl scftyp=rhf runtyp=g3mp2 $end
$system timlim=2 mwords=2 memddi=5 $end
$scf dirscf=.true. $end
$data
Methane...G3(MP2,CCSD(T))
Td
C 6.0 0.0000000 0.0000000 0.0000000
H 1.0 0.6375302 0.6375302 0.6375302
$end

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Link to the log file of this example.

exam43 Log File

created on 6/20/2013