MRCCΒΆ

Input File Description
mrcc/ccsd_t_ CCSD(T) cc-pVDZ geometry optimization for the H2O molecule using MRCC.
mrcc/ccsdt CCSDT cc-pVDZ energy 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/optfreq CCSDT cc-pVDZ optimization and frequencies for the H2O molecule using MRCC