mirror of https://github.com/QMCPACK/qmcpack.git
20 lines
392 B
Python
Executable File
20 lines
392 B
Python
Executable File
#! /usr/bin/env python3
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from pyscf import gto, scf, cc
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from pyscf.cc import ccsd_t
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mol = gto.Mole()
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mol.basis = 'aug-cc-pvdz'
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mol.atom = (('Ne', 0,0,0),)
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mol.verbose = 4
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mol.build()
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mf = scf.RHF(mol)
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mf.chkfile = 'scf.chk'
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ehf = mf.kernel()
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ccsd = cc.CCSD(mf)
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eccsd = ccsd.kernel()[0]
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ecorr_ccsdt = ccsd_t.kernel(ccsd, ccsd.ao2mo())
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print("E(CCSD(T)) = {}".format(ehf+eccsd+ecorr_ccsdt))
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