Fast computation of analytical second derivatives with effective core potentials: Application to Si8C12, Ge8C12, and Sn8C12

An improved method is described for the computation of integrals involving effective core potentials. The improved method provides better scalability to higher angular momenta as well as improved speed. The new method is also applied to the determination of the minimum energy structures of Si8C12, Ge8C12, and Sn8C12, main group analogs of the Ti8C12 compounds (known as metcars). Relative energies, geometries, and vibrational frequencies are reported for several novel structures.

[1]  Djamaladdin G. Musaev,et al.  Analytical Second Derivatives for Effective Core Potential. Application to Transition Structures of Cp2Ru2(μ-H)4 and to the Mechanism of Reaction Cu + CH2N2 , 1996 .

[2]  Jan M. L. Martin,et al.  On the structure and vibrational frequencies of C20 , 1996 .

[3]  P. N. Day,et al.  Ab initio study of C20 isomers: geometry and vibrational frequencies , 1996 .

[4]  T. Russo,et al.  Vibrational frequencies of transition metal chloride and oxo compounds using effective core potential analytic second derivatives , 1995 .

[5]  Zhenyang Lin,et al.  Theoretical Studies on the Stability of M8C12 Clusters , 1993 .

[6]  Haruyuki Nakano,et al.  Quasidegenerate perturbation theory with multiconfigurational self‐consistent‐field reference functions , 1993 .

[7]  Mark S. Gordon,et al.  General atomic and molecular electronic structure system , 1993, J. Comput. Chem..

[8]  J. Gale,et al.  Exploring the stability, structure, and electronic properties of zirconium, titanium, vanadium, iron, and silicon metallocarbohedrenes , 1993 .

[9]  S. F. Cartier,et al.  Production of Metallo-Carbohedrenes in the Solid State , 1993, Science.

[10]  Harold Basch,et al.  Relativistic compact effective potentials and efficient, shared-exponent basis sets for the third-, fourth-, and fifth-row atoms , 1992 .

[11]  Russell M. Pitzer,et al.  Spin‐orbit (core) and core potential integrals , 1991 .

[12]  Walter Thiel,et al.  Analytical Second Derivatives for Effective Core Potentials , 1988 .

[13]  Michael W. Schmidt,et al.  Intraatomic correlation correction in the FORS model , 1985 .

[14]  Larry McMurchie,et al.  CALCULATION OF INTEGRALS OVER AB INITIO PSEUDOPOTENTIALS , 1981 .

[15]  L. R. Kahn.  Relationships among derivatives of the integrals in the calculation of the gradient of the electronic energy with respect to the nuclear coordinates , 1981 .

[16]  K. Morokuma,et al.  Energy gradient with the effective core potential approximation in the ab initio mo method and its application to the structure of Pt(H)2(PH3)2 , 1981 .

[17]  Kazuhiro Ishida,et al.  Efficient determination and characterization of transition states using ab-initio methods , 1977 .

[18]  Paul Baybutt,et al.  Ab initio effective core potentials: Reduction of all-electron molecular structure calculations to calculations involving only valence electrons , 1976 .

[19]  J. Pople,et al.  Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules , 1972 .

[20]  Irene A. Stegun,et al.  Handbook of Mathematical Functions. , 1966 .