1#! /usr/bin/env python3 2 3from pyscf import gto, scf, cc 4from pyscf.cc import ccsd_t 5 6$system 7 8mf = scf.RHF(mol) 9mf.chkfile = $chkfile 10ehf = mf.kernel() 11 12ccsd = cc.CCSD(mf) 13eccsd = ccsd.kernel()[0] 14ecorr_ccsdt = ccsd_t.kernel(ccsd, ccsd.ao2mo()) 15print("E(CCSD(T)) = {}".format(ehf+eccsd+ecorr_ccsdt)) 16