An efficient atomic orbital based second-order Møller-Plesset gradient program.
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Jon Baker | Peter Pulay | Krzysztof Wolinski | P. Pulay | J. Baker | K. Wolinski | S. Saebo | Svein Saebø
[1] Ian M. Mills,et al. Force Constants and Dipole-Moment Derivatives of Molecules from Perturbed Hartree-Fock Calculations. I , 1968 .
[2] Ida M. B. Nielsen,et al. A new direct MP2 gradient algorithm with implementation on a massively parallel computer , 1996 .
[3] Wilfried Meyer,et al. Theory of self‐consistent electron pairs. An iterative method for correlated many‐electron wavefunctions , 1976 .
[4] Michael J. Frisch,et al. A direct MP2 gradient method , 1990 .
[5] Martin Head-Gordon,et al. Non-iterative local second order Møller–Plesset theory , 1998 .
[6] P Pulay,et al. Local Treatment of Electron Correlation , 1993 .
[7] Henry F. Schaefer,et al. On the evaluation of analytic energy derivatives for correlated wave functions , 1984 .
[8] Julia E. Rice,et al. Implementation of analytic derivative methods in quantum chemistry , 1989 .
[9] J. Šponer,et al. C−H···O Contacts in the Adenine···Uracil Watson−Crick and Uracil···Uracil Nucleic Acid Base Pairs: Nonempirical ab Initio Study with Inclusion of Electron Correlation Effects , 2000 .
[10] Alistair P. Rendell,et al. A parallel second-order Møller-Plesset gradient , 1997 .
[11] E. Hylleraas. Über den Grundterm der Zweielektronenprobleme von H−, He, Li+, Be++ usw. , 1930 .
[12] T. Walsh. An ab initio study of the low energy structures of the naphthalene dimer , 2002 .
[13] Peter Pulay,et al. Fourth‐order Mo/ller–Plessett perturbation theory in the local correlation treatment. I. Method , 1987 .
[14] Peter Pulay,et al. An efficient reformulation of the closed‐shell self‐consistent electron pair theory , 1984 .
[15] Jon Baker,et al. An efficient parallel algorithm for the calculation of canonical MP2 energies , 2002, J. Comput. Chem..
[16] Trygve Helgaker,et al. A numerically stable procedure for calculating Møller-Plesset energy derivatives, derived using the theory of Lagrangians , 1989 .
[17] Mark S. Gordon,et al. The Distributed Data Interface in GAMESS , 2000 .
[18] Peter Pulay,et al. Ab initio calculation of force constants and equilibrium geometries in polyatomic molecules , 1969 .
[19] Henry F. Schaefer,et al. Analytic second derivative techniques for self-consistent-field wave functions. A new approach to the solution of the coupled perturbed hartree-fock equations , 1983 .
[20] Julia E. Rice,et al. The elimination of singularities in derivative calculations , 1985 .
[21] Peter Pulay,et al. Orbital-invariant formulation and second-order gradient evaluation in Møller-Plesset perturbation theory , 1986 .
[22] Guntram Rauhut,et al. Analytical energy gradients for local second-order Mo/ller–Plesset perturbation theory , 1998 .
[23] Martin Head-Gordon,et al. An improved semidirect MP2 gradient method , 1999 .
[24] Peter Pulay,et al. Second and third derivatives of variational energy expressions: Application to multiconfigurational self‐consistent field wave functions , 1983 .
[25] Peter Pulay,et al. Efficient calculation of canonical MP2 energies , 2001 .
[26] J. Garza,et al. Conformational Analysis of N,N,N‘,N‘-Tetramethylsuccinamide: The Role of C−H···O Hydrogen Bonds , 2000 .
[27] R. Bartlett,et al. Analytical gradient evaluation in coupled-cluster theory , 1985 .
[28] Georg Hetzer,et al. Low-order scaling local electron correlation methods. I. Linear scaling local MP2 , 1999 .
[29] Peter Pulay,et al. Local configuration interaction: An efficient approach for larger molecules , 1985 .
[30] J. Šponer,et al. MP2 and CCSD(T) study on hydrogen bonding, aromatic stacking and nonaromatic stacking , 1997 .
[31] Mark S. Gordon,et al. A derivation of the frozen-orbital unrestricted open-shell and restricted closed-shell second-order perturbation theory analytic gradient expressions , 2003 .
[32] Peter Pulay,et al. A low-scaling method for second order Møller–Plesset calculations , 2001 .
[33] Reinhart Ahlrichs,et al. Semidirect MP2 gradient evaluation on workstation computers: The MPGRAD program , 1993, J. Comput. Chem..
[34] Richard A. Friesner,et al. Accurate ab Initio Quantum Chemical Determination of the Relative Energetics of Peptide Conformations and Assessment of Empirical Force Fields , 1997 .
[35] Hans-Joachim Werner,et al. Low-order scaling local electron correlation methods. IV. Linear scaling local coupled-cluster (LCCSD) , 2001 .
[36] R. Bartlett,et al. Analytical gradients for the coupled-cluster method† , 1984 .