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