High-level quantum chemical methods: From atoms to biological molecules
Pr. Seiichiro TEN-NO
Department of Information Science Université de Kobe
Japon
Vendredi 10 septembre 2010,
14h30 Salle RAPHAEL 2&3
site d Ivry-sur-Seine
The main obstacle to accurate electronic structure calculations is the
slow convergence of a CI expansion. We have developed explicitly
correlated F12 methods using the Slater-type geminal (STG) correlation
factor. The diagonal orbital-invariant SP Ansatz based on the first-order
cusp conditions leads to a fast and numerically stable CCSD(T)-F12 methods.
CCSD(T)-F12 is capable of predicting the atomization energies of small
molecules to 2 kJ/mol accuracy. I will also present different applications
of the Yukawa potential in range separated Density Functional Theory. These
high-level quantum chemical methods can be utilized in QM/QM and QM/MM
hierarchies for large molecules. Based on the generalized hybrid orbital
method (MGHO), we have developed the QM/MM optimization and molecular
dynamics methods with the RHF and MP2 gradients. Some applications of
the method to the calculations of enzyme reactions and CD spectra of
proteins will be presented.