EARLY LIFE AND CAREER

Nicholas Handy made significant contributions in the applications of quantum mechanics to molecules. In an academic career at Cambridge University he was involved with many advances in the computational methods that have turned quantum chemistry into a central tool for understanding modern molecular science.

[1]  Nicholas C. Handy,et al.  Kohn—Sham bond lengths and frequencies calculated with accurate quadrature and large basis sets , 1992 .

[2]  N. Handy,et al.  The adiabatic approximation , 1996 .

[3]  Peter J. Knowles,et al.  Projected unrestricted Mo/ller–Plesset second‐order energies , 1988 .

[4]  N. Handy,et al.  A calculation for the energies and wavefunctions for states of neon with full electronic correlation accuracy , 1969, Proceedings of the Royal Society of London. A. Mathematical and Physical Sciences.

[5]  N. Handy,et al.  Semi-classical methods for vibrational energy levels of triatomic molecules , 1977 .

[6]  N. Handy,et al.  CI-Hylleraas variational calculation on the ground state of the neon atom , 1976 .

[7]  Nicholas C. Handy,et al.  Exact solution (within a double-zeta basis set) of the schrodinger electronic equation for water , 1981 .

[8]  Nicholas C. Handy,et al.  Multi-root configuration interaction calculations , 1980 .

[9]  A. Stone,et al.  AB-initio prediction of properties of carbon dioxide, ammonia, and carbon dioxide...ammonia , 1985 .

[10]  Henry F. Schaefer,et al.  The shape‐driven graphical unitary group approach to the electron correlation problem. Application to the ethylene molecule , 1982 .

[11]  N. Handy,et al.  Hylleraas-type wavefunction for lithium hydride , 1977 .

[12]  N. Handy,et al.  Variational calculation of vibration-rotation energy levels for triatomic molecules , 1975 .

[13]  John E. Adams,et al.  Reaction path Hamiltonian for polyatomic molecules , 1980 .

[14]  Bernard R. Brooks,et al.  The Loop-Driven Graphical Unitary Group Approach: A Powerful Method for the Variational Description of Electron Correlation , 1980 .

[15]  Nicholas C. Handy,et al.  Spin‐unrestricted character of Kohn‐Sham orbitals for open‐shell systems , 1995 .

[16]  Nicholas C. Handy,et al.  Improving virtual Kohn-Sham orbitals and eigenvalues: Application to excitation energies and static polarizabilities , 1998 .

[17]  N. Handy,et al.  Multimode calculations of rovibrational energies of C2H4 and C2D4 , 2012 .

[18]  Peter J. Knowles,et al.  Open-shell M∅ller—Plesset perturbation theory , 1991 .

[19]  Peter J. Knowles,et al.  A determinant based full configuration interaction program , 1989 .

[20]  C. W. Murray,et al.  Quadrature schemes for integrals of density functional theory , 1993 .

[21]  L. Radom,et al.  Slow convergence of the møller-plesset perturbation series: the dissociation energy of hydrogen cyanide and the electron affinity of the cyano radical , 1987 .

[22]  Peter J. Knowles,et al.  Studies using the CASSCF wavefunction , 1982 .

[23]  Peter J. Knowles,et al.  A new determinant-based full configuration interaction method , 1984 .

[24]  Michael J. Frisch,et al.  Gradient theory applied to the Brueckner doubles method , 1991 .

[25]  H. Schaefer,et al.  The diagonal correction to the Born–Oppenheimer approximation: Its effect on the singlet–triplet splitting of CH2 and other molecular effects , 1986 .

[26]  N. Handy,et al.  A variational method for the calculation of ro-vibronic levels of any orbitally degenerate (Renner-Teller) triatomic molecule , 1984 .

[27]  N. Handy,et al.  Full CI calculations on BH, H2O, NH3, and HF , 1983 .

[28]  Nicholas C. Handy,et al.  Size-consistent Brueckner theory limited to double substitutions , 1989 .

[29]  N. Handy,et al.  The calculation of second-order molecular properties at the configuration interaction level of accuracy , 1980 .

[30]  N. Handy,et al.  The vibrations of benzene, studied by `Multimode' , 2002 .

[31]  Peter J. Knowles,et al.  Restricted Møller—Plesset theory for open-shell molecules , 1991 .

[32]  Nicholas C. Handy,et al.  The vibrational energy levels of ammonia , 1999 .

[33]  N. Handy,et al.  Full CI results for Be2 and (H2)2 in large basis sets , 1983 .

[34]  Peter J. Knowles,et al.  Unlimited full configuration interaction calculations , 1989 .

[35]  N. Handy,et al.  Left-right correlation energy , 2001 .

[36]  Fred A. Hamprecht,et al.  Development and assessment of new exchange-correlation functionals , 1998 .

[37]  Kimihiko Hirao,et al.  The calculation of higher-order energies in the many-body perturbation theory series , 1985 .

[38]  N. Handy,et al.  Convergence of projected unrestricted Hartee-Fock Moeller-Plesset series. , 1988 .

[39]  M. Head‐Gordon,et al.  Size-consistent Brueckner theory limited to double and triple substitutions , 1990 .

[40]  C. Bauschlicher,et al.  Benchmark full configuration-interaction calculations on HF and NH2 , 1986 .

[41]  Luis Serrano-Andrés,et al.  Does density functional theory contribute to the understanding of excited states of unsaturated organic compounds , 1999 .

[42]  R. Bartlett,et al.  Techniques Used in Evaluating Orbital and Wavefunction Coefficients and Property Derivatives — eg The Evaluation of M(B)P(T)-2 Second Derivatives , 1986 .

[43]  N. Handy,et al.  A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP) , 2004 .

[44]  Henry F. Schaefer,et al.  On the evaluation of analytic energy derivatives for correlated wave functions , 1984 .