from pyscfimportgto,scf mol=gto.M(atom='''H000;H000.5;H00.50.5;H00.50''', basis='sto3g')mf=scf.UHF(mol)mf.kernel()# Exchange the occupanciesofalphaHOMOand alphaLUMOmf.mo_occ[0,1]=0mf.mo_occ[0,2]=1dm=mf.make_rdm1(mf.mo_coeff,mf.mo_occ)mf.kernel(dm) 此外,PySCF 支持从...
the general implementation# with k-point sampling. For gamma point, integrals and orbitals are all real# in this implementation. They can be mixed with other post-HF methods that# were provided in the molecular program.#kpt=cell.get_abs_kpts([0.25,0.25,0.25])mf=scf.RHF(cell,kpt=kpt)ehf=...
pyscf输入文件：import numpy from pyscf import gto, scf,symm,cc,tools from pyscf.cc import ccsd_...
Finally, export MOs into fch file via the py2fch module. For example, # lines not changed above dm = mf.make_rdm1() mf.max_cycle = 10 mf.kernel(dm) py2fch('h2o_cc-pVDZ.fch',nbf,nif,mf.mo_coeff,'a',mf.mo_occ,True) You may wonder why not directly use py2fch. This is be...
make_rdm1()) # SOS PT2 contribution e_pt2 = get_LT_SOS_PT2_restricted(mf_scf, auxbasis) e_pt2 *= c_pt2 return e_nscf + e_pt2 Some numerical discrepency occurs, which may originates from laplace-transform grid setting. # XYGJOS QChem: -76.1460262831 # PySCF: -76.1460283380 ...
make_rdm1(mo_coeff, mo_occ) fock = self.get_hcore(mol) + self.get_veff(self.mol, dm1) orbsym = symm.label_orb_symm(self, mol.irrep_id, mol.symm_orb, mo_coeff, self.get_ovlp(), False) orbsym = numpy.asarray(orbsym) sym_allow = orbsym.reshape(-1,1) == orbsym occidxa...
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