MOLPRO

27 THE MRCC PROGRAM OF M. KALLAY (MRCC) 198
Table 12: Methods available in the MRCC program
MRCC parameters
Key METHOD LEVEL Notes
CI(n) configuration interaction methods
CISD 0 2
CISDT 0 3
CISDTQ 0 4
CI(N) 0 N Specify excitation level N using LEVEL
CC(N) coupled cluster methods
CCSD 1 2
CCSDT 1 3
CCSDTQ 1 4
CC(N) 1 N Specify excitation level N using LEVEL
CC(N-1)[N] coupled cluster methods
CCSD[T] 2 3
CCSDT[Q] 2 4
CC(N-1)[N] 2 N Specify excitation level N using LEVEL
CC(N-1)(N) coupled cluster methods. Also computes [n] corrections
CCSD(T) 3 3
CCSDT(Q) 3 4
CC(N-1)(N) 3 N Specify excitation level N using LEVEL
CC(n-1)(n) L methods (also computes (n) and [n] corrections)
CCSD(T) L 4 3
CCSDT(Q) L 4 4
CC(N-1)(N) L 4 N Specify excitation level N using LEVEL
CC(n)-1a methods
CCSDT-1A 5 3
CCSDTQ-1A 5 4
CC(N)-1A 5 N Specify excitation level N using LEVEL
CC(n)-1b methods
CCSDT-1B 6 3
CCSDTQ-1B 6 4
CC(N)-1B 6 N Specify excitation level N using LEVEL
CCn methods (only for ground states)
CC3 7 3
CC4 7 4
CCN 7 N Specify excitation level N using LEVEL
CC(n)-3 methods
CCSDT-3 8 3
CCSDTQ-3 8 4
CC(N)-3 8 N Specify excitation level N using LEVEL