MOLPRO

28 SMILES 201
CCSD MOLPRO 2.3 -75.77630664 12.504
CCSD MRCC 2.3 -75.77630665 12.504
CCSDT MRCC 2.3 -75.77972816 12.504
CCSD MOLPRO 2.4 -75.87776149 9.743
CCSD MRCC 2.4 -75.87776150 9.743
CCSDT MRCC 2.4 -75.88051189 9.761
Open-shell ground-state calculations for O2:
***,O2 tests
memory,8,m
gthresh,energy=1.d-8
geometry={o1;o2,o1,r1}
r1=2.2
set,state=1,symmetry=4,spin=2
basis=vdz
! Triplet sigma- state
rhf
uccsd(t)
method(1)=’UCCSD(T) MOLPRO’
e(1)=energy
rccsd(t)
method(2)=’RCCSD(T) MOLPRO’
e(2)=energy
mrcc,method=ccsdt,dir=mrccdir
method(3)=’CCSDT MRCC’
e(3)=energy
mrcc,method=ccsdtq,restart=1,dir=mrccdir
method(4)=’CCSDT MRCC’
e(4)=energy
table,method,e
http://www.molpro.net/info/current/examples/o2_mrcc.com
This yields
METHOD
E
UCCSD(T) MOLPRO -149.9815472
RCCSD(T) MOLPRO -149.9812566
CCSDT MRCC -149.9816705
CCSDT MRCC -149.9832255
28 SMILES
SMILES is a package for molecular integrals with Slater functions implemented by J. Fernandez
Rico, R. Lopez, G. Ramirez, I. Ema, D. Zorrilla and K.Ishida. It combines several techniques
for the evaluation of the different types of integrals, a summary of which can be found in J.
Fernandez Rico, R. Lopez, G. Ramirez, I. Ema, J. Comput. Chem., 25, 1987-1994 (2004)
and J. Fernandez Rico, I. Ema, R. Lopez, G. Ramirez and K. Ishida, SMILES: A package for
molecular calculations with STO in Recent Advances in Computational Chemistry. Molecular
Integrals over Stater Orbitals, Telhat Ozdogan and Maria Belen Ruiz eds., ISBN ...