MRCCΒΆ
| Input File | Description |
|---|---|
| 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/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 |
