MRCC

Input File

Description

mrcc/ccsd_t_

CCSD(T) cc-pVDZ geometry optimization for the H2O molecule using MRCC.

mrcc/optfreq

CCSDT cc-pVDZ optimization and frequencies for the H2O molecule using MRCC

mrcc/ccsdt_q_

CCSDT(Q) cc-pVDZ energy for the H2O molecule using MRCC. This example builds up from CCSD. First CCSD, then CCSDT, finally CCSDT(Q).

mrcc/rohf_ccsdt_q_

rohf ccsdt(q) using mrcc

mrcc/ccsdt

CCSDT cc-pVDZ energy for the H2O molecule using MRCC