Explicitly correlated second-order Møller–Plesset methods with auxiliary basis sets
暂无分享,去创建一个
[1] Trygve Helgaker,et al. Basis-set convergence of correlated calculations on water , 1997 .
[2] T. Helgaker,et al. Second-order Møller–Plesset perturbation theory with terms linear in the interelectronic coordinates and exact evaluation of three-electron integrals , 2002 .
[3] Robert J. Gdanitz,et al. A formulation of multiple-referenceCIwith terms linear in the interelectronic distances. II. An alternative ansatz: FORMULATION OFr12-MR-CI , 1995 .
[4] Thom H. Dunning,et al. Gaussian basis sets for use in correlated molecular calculations. V. Core-valence basis sets for boron through neon , 1995 .
[5] A. Császár,et al. Scaled higher-order correlation energies: In pursuit of the complete basis set full configuration interaction limit , 2001 .
[6] Werner Kutzelnigg,et al. r12-Dependent terms in the wave function as closed sums of partial wave amplitudes for large l , 1985 .
[7] John A. Montgomery,et al. A complete basis set model chemistry. V. Extensions to six or more heavy atoms , 1996 .
[8] Jan M.L. Martin,et al. Assessment of W1 and W2 theories for the computation of electron affinities, ionization potentials, heats of formation, and proton affinities , 2001 .
[9] K. Szalewicz,et al. Gaussian geminals in explicitly correlated coupled cluster theory including single and double excitations , 1999 .
[10] D. Truhlar,et al. Infinite basis limits in electronic structure theory , 1999 .
[11] P. Taylor,et al. Accurate quantum‐chemical calculations: The use of Gaussian‐type geminal functions in the treatment of electron correlation , 1996 .
[12] Hans Peter Lüthi,et al. Ab initio computations close to the one‐particle basis set limit on the weakly bound van der Waals complexes benzene–neon and benzene–argon , 1994 .
[13] K. Jankowski,et al. Application of symmetry-adapted pair functions in atomic structure calculations: A variational-perturbation treatment of the Ne atom , 1980 .
[14] Wim Klopper,et al. Orbital-invariant formulation of the MP2-R12 method , 1991 .
[15] Angela K. Wilson,et al. Gaussian basis sets for use in correlated molecular calculations. VI. Sextuple zeta correlation consistent basis sets for boron through neon , 1996 .
[16] Trygve Helgaker,et al. Accuracy of atomization energies and reaction enthalpies in standard and extrapolated electronic wave function/basis set calculations , 2000 .
[17] D. Truhlar,et al. Multilevel geometry optimization , 2000 .
[18] J. Noga,et al. Coupled cluster theory that takes care of the correlation cusp by inclusion of linear terms in the interelectronic coordinates , 1994 .
[19] T. Helgaker,et al. Efficient evaluation of one-center three-electron Gaussian integrals , 2001 .
[20] Wim Klopper,et al. Equilibrium inversion barrier of NH3 from extrapolated coupled‐cluster pair energies , 2001, J. Comput. Chem..
[21] Trygve Helgaker,et al. The integral‐direct coupled cluster singles and doubles model , 1996 .
[22] Werner Kutzelnigg,et al. Rates of convergence of the partial‐wave expansions of atomic correlation energies , 1992 .
[23] Hans Peter Lüthi,et al. TOWARDS THE ACCURATE COMPUTATION OF PROPERTIES OF TRANSITION METAL COMPOUNDS : THE BINDING ENERGY OF FERROCENE , 1996 .
[24] Trygve Helgaker,et al. The molecular structure of ferrocene , 1996 .
[25] J. Olsen,et al. Chemical accuracy from ‘Coulomb hole’ extrapolated molecular quantum-mechanical calculations , 2001 .
[26] H. Lüthi,et al. Low‐lying stationary points and torsional interconversions of cyclic (H2O)4: An ab initio study , 1995 .
[27] W. Kutzelnigg,et al. Møller-plesset calculations taking care of the correlation CUSP , 1987 .
[28] David E. Woon,et al. Gaussian basis sets for use in correlated molecular calculations. IV. Calculation of static electrical response properties , 1994 .
[29] Jan M. L. Martin,et al. TOWARDS STANDARD METHODS FOR BENCHMARK QUALITY AB INITIO THERMOCHEMISTRY :W1 AND W2 THEORY , 1999, physics/9904038.
[30] Wim Klopper,et al. Wave functions with terms linear in the interelectronic coordinates to take care of the correlation cusp. I. General theory , 1991 .
[31] K. Peterson,et al. An examination of intrinsic errors in electronic structure methods using the Environmental Molecular Sciences Laboratory computational results database and the Gaussian-2 set , 1998 .
[32] J. Rychlewski,et al. Many‐electron explicitly correlated Gaussian functions. II. Ground state of the helium molecular ion He+2 , 1995 .
[33] Wim Klopper,et al. Computation of some new two-electron Gaussian integrals , 1992 .
[34] T. Dunning,et al. Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions , 1992 .
[35] I. Lindgren,et al. A Numerical Coupled-Cluster Procedure Applied to the Closed-Shell Atoms Be and Ne , 1980 .
[36] Henry F. Schaefer,et al. In pursuit of the ab initio limit for conformational energy prototypes , 1998 .
[37] M. Ratner. Molecular electronic-structure theory , 2000 .
[38] H. Lüthi,et al. An ab initio derived torsional potential energy surface for (H2O)3. II. Benchmark studies and interaction energies , 1995 .
[39] John F. Stanton,et al. The accurate determination of molecular equilibrium structures , 2001 .
[40] Trygve Helgaker,et al. A direct atomic orbital driven implementation of the coupled cluster singles and doubles (CCSD) model , 1994 .
[41] J. Noga,et al. Extremal Electron Pairs — Application to Electron Correlation, Especially the R12 Method , 1999 .
[42] L. Curtiss,et al. Gaussian-3 (G3) theory for molecules containing first and second-row atoms , 1998 .
[43] T. H. Dunning. Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen , 1989 .
[44] J. Almlöf,et al. Towards the one‐particle basis set limit of second‐order correlation energies: MP2‐R12 calculations on small Ben and Mgn clusters (n=1–4) , 1993 .
[45] W. Kutzelnigg,et al. Wave functions with terms linear in the interelectronic coordinates to take care of the correlation cusp. III. Second‐order Mo/ller–Plesset (MP2‐R12) calculations on molecules of first row atoms , 1991 .
[46] G. A. Petersson,et al. A Journey from Generalized Valence Bond Theory to the Full CI Complete Basis Set Limit , 2000 .
[47] P. Schleyer. Encyclopedia of computational chemistry , 1998 .
[48] L. Curtiss,et al. Gaussian-3X (G3X) theory : use of improved geometries, zero-point energies, and Hartree-Fock basis sets. , 2001 .
[49] W. Klopper. Highly accurate coupled-cluster singlet and triplet pair energies from explicitly correlated calculations in comparison with extrapolation techniques , 2001 .
[50] D. Kolb,et al. Atomic MP2 correlation energies fast and accurately calculated by FEM extrapolations , 1999 .
[51] Flores. Computation of the second-order correlation energies of Ne using a finite-element method. , 1992, Physical review. A, Atomic, molecular, and optical physics.
[52] K. Peterson,et al. Re-examination of atomization energies for the Gaussian-2 set of molecules , 1999 .
[53] T. Dunning,et al. A Road Map for the Calculation of Molecular Binding Energies , 2000 .
[54] Robert J. Gdanitz,et al. Accurately solving the electronic Schrödinger equation of atoms and molecules using explicitly correlated (r12-) multireference configuration interaction. III. Electron affinities of first-row atoms , 1999 .