TDDFT in Chemistry and Biochemistry III - TDDFT.org
TDDFT in Chemistry and Biochemistry III - TDDFT.org
TDDFT in Chemistry and Biochemistry III - TDDFT.org
You also want an ePaper? Increase the reach of your titles
YUMPU automatically turns print PDFs into web optimized ePapers that Google loves.
Electronic Polarizabilities of MoleculesBasis set dependence of electronic polarizabilitiesExact1716HCNPBE0Basis set error20-50 %α, a.u.151413MP2HF12HF/SVP2-5 %Methodical error1110SVPTZVPPQZVPMolecular polarizabilities converge slowly with basis set size;Large diffuse basis (low-exponent) sets are often required;Reduced numerical stability with diffuse basis sets (ill-conditioned).Dmitrij Rappoport (Harvard U.) <strong>TDDFT</strong> <strong>in</strong> <strong>Chemistry</strong> <strong>III</strong> <strong>TDDFT</strong> W<strong>in</strong>ter School 2010 21 / 22
Change language