Publications

1.: Spin-coupled wavefunctions I. The three-electron doublet states. R D Amos and G Doggett, Molec Phys 29, 1117 (1975)
2.: Spin-coupled wavefunctions II. The four-electron singlet and triplet states. R D Amos, Molec Phys 29, 1125 (1975)
3.: MCSCF calculations of the properties of hydrogen fluoride. R D Amos, Molec Phys 35, 1765 (1978)
4.: Molecular quadrupole moments, magnetisability, nuclear magnetic shielding and spin-rotation tensors of CO₂, OCS and CS₂. R D Amos and M R Battaglia, Molec Phys 36, 1517 (1978)
5.: An abinitio potential energy surface for the reaction between hydrogen fluoride and the hydride ion. R D Amos, Chem Phys Lett 61, 597 (1979)
6.: An accurate abinitio study of the multipole moments and polarisabilities of methane. R D Amos, Molec Phys 38, 33 (1979)
7.: SCF calculations of the quadrupole moment and polarisability derivatives in the symmetric stretching mode of CS₂. J H Williams and R D Amos, Chem Phys Lett 66, 370 (1979)
8.: Accurate SCF calculations of the multipole moments and polarisabilities of acetylene, ethylene and ethane. R D Amos and J H Williams, Chem Phys Lett 66, 471 (1979)
9.: SCF and CI calculations of the one-electron properties of carbon monoxide as a function of internuclear distance. R D Amos, Chem Phys Lett 68, 536 (1979)
10.: The polarisability derivatives of the nitrogen molecule. R D Amos, J Phys B 12, L315 (1979)
11.: An SCF and CI study of the properties of the HCl and Cl₂ molecules. J H Williams and R D Amos, Chem Phys Lett 70, 162 (1980)
12.: A configuration interaction study of the polarisability derivatives of carbon monoxide. R D Amos, Chem Phys Lett 70, 613 (1980)
13.: SCF and CI calculations of the one-electron properties, polarisabilities and polarisability derivatives of the nitrogen molecule. R D Amos, Molec Phys 39, 1 (1980)
14.: Theoretical studies of the collision-induced Raman spectrum of carbon dioxide. R D Amos, A D Buckingham and J H Williams, Molec Phys 39, 1519 (1980)
15.: Corrections to molecular one-electron properties using Moller-Plesset perturbation theory. R D Amos, Chem Phys Lett 73, 602 (1980)
16.: Multipole moments and polarisabilities of cyclopropane. R D Amos and J H Williams, Chem Phys Lett 84, 104 (1981)
17.: A theoretical investigation of hyperpolarisability effects in the measurement of molecular quadrupole moments. R D Amos, Chem Phys Lett 85, 123 (1982)
18.: Electric and magnetic properties of HF, HCl, CO and CH₃F. R D Amos, Chem Phys Lett 87, 23 (1982)
19.: Multipole moments and polarisabilities of hydrogen fluoride - a comparison of configuration interaction and perturbation theory methods. R D Amos, Chem Phys Lett 88, 89 (1982)
20.: Molecular Properties, Proceedings of the CCP1 Study Weekend, Cambridge 1983. R D Amos and M F Guest (editors). publication CCP1/84/1, SERC, Daresbury Laboratory, Daresbury, Warrington WA4 4AD.
21.: Dipole moment derivatives of H₂O and H₂S. R D Amos, Chem Phys Lett 108, 185 (1984)
22.: Structure and harmonic vibrational frequencies of carbon suboxide using an analytical second derivatives method. R D Amos, Chem Phys Lett 108, 347 (1984)
23.: Structures and vibrational frequencies of the A' and A'' states of the CH₃O radical. S M Colwell, R D Amos and N C Handy, Chem Phys Lett 109, 525 (1984)
24.: Multipole moments of N₂ and F₂ using SCF and Moller-Plesset wavefunctions. R D Amos, Chem Phys Lett 113, 19 (1985)
25.: The abinitio prediction of the properties of NH₃, CO₂ and NH₃...CO₂. R D Amos, N C Handy, P J Knowles, J E Rice and A J Stone, J Phys Chem 89, 2186 (1985)
26.: Dipole moment derivatives of C₂H₂ and C₂H₄. R D Amos, Chem Phys Lett 114, 10 (1985) ; Chem Phys Lett 122, 180 (1985)
27.: Quantum chemistry on microcomputers. S M Colwell, A R Marshall, R D Amos and N C Handy, Chemistry in Britain, 21, 655 (1985)
28.: The elimination of singularities in derivative calculations, N C Handy, R D Amos, J F Gaw, J E Rice and E D Simandiras, Chem Phys Lett 120, 151 (1985)
29.: On the efficient evaluation of analytic energy gradients. J E Rice and R D Amos, Chem Phys Lett 122, 585 (1985)
30.: Techniques used in evaluating orbital and wavefunction coefficients and property derivatives eg the evaluation of MP2 second derivatives. N C Handy, R D Amos, J F Gaw, J E Rice, E D Simandiras, T J Lee, R J Harrison, W D Laidig, G B Fitzgerald and R J Bartlett in 'Geometrical derivatives of energy surfaces and molecular properties', NATO ASI series, ed. P Jorgensen and J Simons, (Reidel, 1986)
31.: The calculation of dipole moment and polarisability derivatives using SCF wavefunctions. R D Amos in 'Geometrical derivatives of energy surfaces and molecular properties', NATO ASI series, ed. P Jorgensen and J Simons, (Reidel, 1986)
32.: Calculation of polarisability derivatives using analytic gradient methods. R D Amos, Chem Phys Lett 124, 376 (1986)
33.: Structures, harmonic frequencies and infra red intensities of the dimers of H₂O and H₂S R D Amos, Chem Phys 104, 145 (1986)
34.: abinitio calculation of properties of hydrogen bonded complexes H₃N.HCN, HCN.HCN, HCN.HF and H₂O.HF. K Somasundram, R D Amos and N C Handy, Theor Chim Acta69, 491 (1986)
35.: The analytic CI gradient method : Application to the cyclic and open isomers of the S₃ molecule. J E Rice, R D Amos, N C Handy, T J Lee and H F Schaefer, J Chem Phys 85, 963 (1986)
36.: Disilene, Silylsilylene and their cations. K Somasundram, R D Amos and N C Handy, Theor Chim Acta 70, 393 (1986)
37.: Molecular Property Derivatives. R D Amos, Adv. Chem. Phys. 69, 99 (1987)
38.: The efficient calculation of vibrational magnetic dipole moments and rotational strengths. R D Amos, N C Handy, K J Jalkanen and P J Stephens, Chem Phys Lett 133, 21 (1987)
39.: Hydrogen bonded complexes involving HF and HCl : the effects of electron correlation and anharmonicity. R D Amos, J F Gaw, N C Handy, E D Simandiras and K Somasundram, Theor Chim Acta 71, 41 (1987)
40.: On the high accuracy of MP2 optimised geometries and harmonic frequencies with large basis sets. E D Simandiras, N C Handy and R D Amos, Chem Phys Lett 133, 324 (1987)
41.: Geometries, harmonic frequencies, infrared intensities and Raman intensities in H₂O, NH₃ and CH₄. R D Amos., J. Chem. Soc. Faraday Trans. 2, 83,1595 (1987)
42.: The analytic evaluation of second-order Moller-Plesset (MP2) dipole moment derivatives. E D Simandiras, R D Amos and N C Handy, Chem Phys 114, 9 (1987)
43.: Basis set dependence of abinitio predictions of vibrational rotational strengths : NHDT. K J Jalkanen, P J Stevens, R D Amos, and N C Handy, Chem Phys Lett 142, 153 (1987)
44.: Vibration circular dichroism of dicyanocyclopropane. K J Jalkanen, P J Stephens, R D Amos and N C Handy, J Am Chem Soc 109, 7193 (1987)
45.: CADPAC, The Cambridge Analytic Derivatives Package, Issue 4.0, (Program Manual), R D Amos and J E Rice, Cambridge, (1987)
46.: Second order perturbation theory and configuration interaction theory applied to the medium sized molecules cyclopropane, ethyleneimine, ethylene oxide, fluoroethane and acetaldehyde. E D Simandiras, R D Amos, N C Handy, T J Lee ,J E Rice, R B Remington and H F Schaefer, J Am Chem Soc 110, 1388 (1988)
47.: Correlated abinitio harmonic frequencies and infrared intensities for furan, pyrrole and thiophene. E D Simandiras, N C Handy and R D Amos, J Phys Chem 92, 1739 (1988)
48.: On the necessity of f basis functions for bending frequencies. E D Simandiras, J E Rice, T J Lee, R D Amos and N C Handy, J Chem Phys 88, 3187 (1988)
49.: Gauge dependence of vibrational rotational strengths : NHDT. K J Jalkanen, P J Stephens, R D Amos and N C Handy, J Phys Chem 92, 1781 (1988)
50.: Theory of Vibrational Circular dichroism, trans-2,3-didueterio-oxirane. K J Jalkanen, P J Stephens, R D Amos and N C Handy, J Am Chem Soc 110, 2012 (1988)
51.: Vibrational circular dichroism of propylene oxide. R W Kawiecki, F Devlin, P J Stephens, R D Amos, and N C Handy, Chem Phys Lett 145, 411 (1988)
52.: Accurate Calculation of Molecular Properties by Ab Initio Methods. R D Amos, J F Gaw, N C Handy and S Carter, J. Chem. Soc. Faraday Trans. 2, 84, 1247 (1988)
53.: Alternative formalism for the calculation of atomic polar tensors and atomic axial tensors. R D Amos, K J Jalkanen and P J Stephens, J Phys Chem 92, 5571 (1988)
54.: Vibrational circular dichroism of dimethylcyclopropane in the C-H stretching region. R D Amos , N C Handy, A S Drake and P Palmieri, J Chem Phys 89, 7287 (1988)
55.: R D Amos and J E Rice, Computer Physics Reports, 10, 147 (1989)
56.: Stationary points on the potential energy surface of (C₂H₂)₃. R G A Bone, C W Murray, R D Amos and N C Handy, Chem Phys Lett 161, 166 (1989)
57.: Analytic second derivatives with model potentials at SCF and MP2 level. D Jayatilaka , R D Amos and N Koga, Chem Phys Lett 163, 151 (1989)
58.: abinitio calculations of atomic polar and atomic axial tensors for HF, H₂O, NH₃ and CH₄. P J Stephens, K J Jalkanen, R D Amos, P Lazzeretti and R Zanasi, J Phys Chem 94, 1811 (1990)
59.: A theoretical study of the reaction of ground state silicon with ethylene and acetylene. M-D Su, R D Amos and N C Handy, J Am Chem Soc 112, 1499 (1990)
60.: abinitio studies of acetylene tetramer and pentamer. R G A Bone, R D Amos, and N C Handy, J. Chem. Soc. Faraday Trans. 86, 1931 (1990)
61.: Basis set and gauge dependence of abinitio calculations of vibrational rotational strengths. K J Jalkanen, R W Kawiecki , P J Stephens and R D Amos, J Phys Chem 94, 7040 (1990)
62.: Projected Unrestricted Moller-Plesset second-order energies and gradients. N C Handy, J Coffin, M-D Su, R D Amos, J Chem Phys 93, 4123 (1990)
63.: Vibrational Properties of MethylThiirane from MP2 perturbation theory. R D Amos , N C Handy and P Palmieri J Chem Phys 93, 5796 (1990)
64.: The prediction of spectroscopic properties from quartic correlated force fields : HCCF , HFCO and SiH₃⁺. W H Green, D Jayatilaka, A Willetts, R D Amos, and N C Handy, J Chem Phys 93, 4965 (1990)
65.: Frequency dependent hyperpolarisabilities with application to formaldehyde and methyl fluoride. J E Rice, R D Amos, S M Colwell, N C Handy and J Sanz, J Chem Phys 93, 8828 (1990)
66.: Some investigations of the MP2-R12 method. M J Bearpark, N C Handy, R D Amos and P E Maslen Theor Chim Acta 79, 361 (1991)
67.: Vibrational circular dichroism of propylene oxide. R Kawiecki, P Devlin, P J Stephens and R D Amos, J Phys Chem 95, 9817 (1991)
68.: Higher analytic derivatives : a new implementation of the third derivative of the SCF energy. S M Colwell, D Jayatilaka, P E Maslen, R D Amos and N C Handy Int J Quantum Chem 40, 179 (1991)
69.: Anharmonic vibrational properties of CH₂F₂. R D Amos, N C Handy, W Green, D Jayatilaka, A Willetts and P Palmieri, J Chem Phys 95, 8323 (1991)
70.: Gradient Theory Applied to the Brueckner Doubles Method. R Kobayashi, N C Handy, R D Amos, G W Trucks, M J Frisch and J A Pople, J Chem Phys 95, 6723 (1991)
71.: The Analytic Gradient of the Perturbative Triple Excitations Correction to the Brueckner Doubles Method. R Kobayashi, R D Amos and N C Handy, Chem Phys Lett 184, 195 (1991)
72.: Higher Analytic Derivatives (2) The Fourth Derivatives of the SCF Energy. P E Maslen, D Jayatilaka, S M Colwell, R D Amos and N C Handy J Chem Phys 95, 7409 (1991)
73.: Spin-contamination in Single-Determinant Wavefunctions. J S Andrews, D Jayatilaka, R G A Bone, N C Handy and R D Amos, Chem Phys Lett 183, 423 (1991)
74.: Open-Shell Moller-Plesset Perturbation Theory. R D Amos, J S Andrews, N C Handy and P J Knowles, Chem Phys Lett 185, 256 (1991)
75.: Restricted Moller-Plesset Theory for Open Shell Molecules. P J Knowles, J S Andrews, R D Amos, N C Handy, and J A Pople, Chem Phys Lett 186, 130 (1991)
76.: CADPAC5 : The Cambridge Analytic Derivatives Package Issue 5, Cambridge, (1992) R D Amos, I L Alberts, J S Andrews, S M Colwell, N C Handy, D Jayatilaka, P J Knowles, R Kobayashi, N Koga, K E Laidig, P E Maslen, C W Murray, J E Rice, J Sanz, E D Simandiras, A J Stone and M-D Su.
77.: Bond Length and Reactivity : The Gauche Effect. R D Amos, N C Handy, P G Jones, A J Kirby, J M Percy amd M D Su, J. Chem. Soc. Perkin Trans., 2, 549 (1992)
78.: An Investigation of the Three Oxidation Forms of Lumiflavin. S A Vazquez, J S Andrews, C W Murray, R D Amos and N C Handy, J. Chem. Soc. Perkin Trans., 2, 889 (1992)
79.: Higher Analytic Derivatives (3) : Geometrical derivatives of the dipole and dipole polarisabilities. D Jayatilaka, P E Maslen , R D Amos and N C Handy, Molec Phys 75, 271 (1992)
80.: A comparison of the Brueckner and Coupled Cluster approaches to electron correlation. T J Lee, R Kobayashi, R D Amos and N C Handy , J Chem Phys 96, 8931 (1992)
81.: Stationary points of the potential energy surfaces of (SO₂)₂ and (SO₂)₃. R G A Bone, C R le Sueur, R D Amos and A J Stone, J Chem Phys 96, 0000 (1992)
82.: Theoretical calculations of the NMR shielding tensors for the ethylenic carbon atoms in cyclopropenes. C M Smith , R D Amos and N C Handy, Molec Phys 77, 381 (1992)
83.: Higher Analytic Derivatives IV . Anharmonic effects in the benzene spectrum. P E Maslen, N C Handy, R D Amos and D Jayatilaka, J Chem Phys 97, 4233 (1992)
84.: The harmonic frequencies of benzene. N C Handy, P E Maslen, R D Amos, J S Andrews, C W Murray and G J Laming, Chem Phys Lett 197, 506 (1992)
85.: Gradient theory applied to restricted open-shell Moller-Plesset theory, D J Tozer, J S Andrews, R D Amos and N C Handy, Chem Phys Lett 199, 229 (1992)
86.: Kohn Sham bond lengths and frequencies calculated with accurate quadrature and large basis sets, C W Murray, G J Laming, N C Handy and R D Amos, Chem Phys Lett 199, 551 (1992)
87.: The effect of basis set and electron correlation on the predicted electrostatic interactions of peptides. S L Price, J S Andrews, C W Murray and R D Amos, J Am Chem Soc 114, 8268 (1992)
88.: Structures and vibrational frequencies of FOOF and FONO using density functional theory, R D Amos, C W Murray and N C Handy, Chem Phys Lett 202, 489 (1993)
89.: The structure and vibrational frequencies of CNN and SiNN using non-local density functional theory, C W Murray, G J Laming, N C Handy, and R D Amos, J Phys Chem 97, 1868 (1993)
90.: A study of CH₄, C₂H₂, C₂H₄ and C₆H₆ using Kohn-Sham Theory, N C Handy, C W Murray and R D Amos, J Phys Chem 97, 4392 (1993)
91.: Structure and properties of disilyne, M Huhn, R D Amos, R Kobayashi and N C Handy, J Chem Phys 98, 7107 (1993)
92.: A study of O₃, S₃, CH₂ and Be₂ using Kohn-Sham theory with accurate quadrature and large basis sets. C W Murray, N C Handy and R D Amos, J Chem Phys 98, 7145 (1993)
93.: Theory and applications of spin-restricted open-shell Moller-Plesset theory. D J Tozer, N C Handy, R D Amos, J A Pople, R H Nobes, X Ming and H F Schaefer, Molec Phys., Molec Phys 92, 777 (1993)
94.: Electron densities from the Brueckner Doubles method, C M van Heusden, R Kobayashi, R D Amos and N C Handy, Theor Chim Acta 86, 25 (1993)
95.: The use of symmetry in direct MP2 calculations, C W Murray, J S Andrews and R D Amos, Theor Chim Acta 86, 279 (1993)
96.: Kohn-Sham Calculations on Open-Shell Diatomic Systems, G J Laming, N C Handy and R D Amos Molec Phys 80, 1121 (1993)
97.: Analytic second derivatives of the potential energy surface, N C Handy, D J Tozer, G J Laming, C W Murray and R D Amos, Israel J Chem 33, 331 (1993)
98.: The determination of hyperpolarisabilities using density functional theory S M Colwell, C W Murray, G J Laming, N C Handy and R D Amos, Chem Phys Lett 210, 261 (1993)
99.: Large basis set calculations using Brueckner theory, R Kobayashi, N. C. Handy and R D Amos, J Chem Phys 100, 1375 (1994)
100.: Vibrational contributions to static polarisabilities and hyperpolarisabilities, M Cohen, A Willetts, R D Amos, N C Handy, J Chem Phys 100, 4467 (1994)
101.: Does Fulminic Acid have a bent Equilibrium Structure N C Handy , C W Murray and R D Amos. Phil Mag B, 69, 755 (1994)
102.: Ab initio ro-vibrational levels of H⁺₃ beyond the Born-Oppemheimer approximation, B M Dinelli, C R Le Sueur, J T Tennyson and R D Amos,Chem Phys Lett 232 295 (1995)
103.: Molecular Polarisabilities - A comparison of density functional theory with standard ab initio methods, S A C McDowell, R D Amos, and N C Handy, Chem Phys Lett 235 1 (1995)
104.: LEED and EELS study of the NO dimer on graphite, I S Nandhakumar, Z Y Li, R E Palmer and R D Amos,Surface Science, 329 184 (1995)
105.: Implementation of analytic derivative DFT on scalar and parallel architectures, D J Tozer, M E Mura, R D Amos and N C Handy, American Institute of Physics Conference Procedings, 330, 3 (1995)
106.: Diagonal Born Oppenhiemer correction for He₂⁺ and F+H₂ A G Ioannou R D Amos and N C Handy, Chem Phys Lett 251, 52 (1996)
107.: The fine structure of the lowest vibronic transitions of NH⁺, P Palmieri, R Tarroni and R D Amos, J Phys Chem 100, 6958 (1996)
108.: Dynamic CCSD polarisabilities of CHF₃ and CHCl₃, R Kobayashi, R D Amos, H Koch and P Jorgensen Chem Phys Lett 253, 373 (1996)
109.: A density functional theory water dimer potential surface, D. K. W. Mok, N. C. Handy and R D Amos, Molec Phys 92, 667 (1997)
110.: The calculation of frequency dependent polarisabilities using density functional theory, A. G. Ioannou, S. M. Colwell and R. D. Amos Chem Phys Lett 278, 278 (1997)
111.: Raman intensities in CH₄ using time dependent density functional theory, A. G. Ioannou and R. D. Amos, Chem Phys Lett 279, 17 (1997)
112.: Static and dynamic polarisabilities, Cauchy coefficients and their anisotropies : a comparison of standard methods, C. Van Caillie and R. D. Amos, Chem Phys Lett 291, 71 (1998 )
113.: Does Density Functional Theory Contribute to the Understanding of Excited States of Unsaturated Organic Compounds, D J Tozer, R D Amos, N C Handy, B O Roos and L Serrano-Andres, Molec. Phys.97,859 (1999)
114.: Density Functional Predictions for Magnetisabilities and Nuclear Shielding Constants, P J Wilson, R D Amos and N C Handy, Molecular Physics , 97, 757 (1999)
115.: Geometric derivatives of excitation energies using SCF and DFT , Carole Van Caillie and R D Amos, Chem Phys Lett 308, 249 (1999)
116.: Towards Coupled-Cluster Accuracy in the Prediction of Nuclear Shielding Constants : A Simple and Efficient DFT Approach, P J Wilson , R D Amos and N C Handy, Chem Phys Lett., 312, 475 (1999)
117.: Density Functional Predictions for Metal and Ligand Nuclear Shielding Constants in Diamagnetic Closed-Shell First-Row Transition Metals Complexes, P J Wilson , R D Amos and N C Handy , Physical Chemistry ChemicalPhysics, 2, 187 (2000)
118.: Geometric Derivatives of DFT Excitation Energies using Gradient Corrected Functionals, Chem Phys Lett. 217, 169 (2000)
119.: Accurate predictions for molecular magnetizabilities and rotational g tensors using a simple and efficient DFT approach, P J Wilson, R D Amos and N C Handy, J. Molec. Struct. Theochem 506, 335 (2000)
120.: Raman Intensities using time dependent density functional theory, C Van Caillie and R D Amos Physical Chemistry Chemical Physics 2, 2123 (2000)
121.: Nuclear Shielding Constants by Density Functional Theory with Gauge Including Atomic Orbitals, T Helgaker, P J Wilson, R D Amos and N C Handy, J. Chem. Phys. 113, 2983 (2000)
122.: Static and dynamic polarisabilities, Cauchy coefficients, anf their anisotropies : an evaluation of DFT functionals, C Van Caillie anf R D Amos, Chem. Phys. Lett. 328, 446 (2000)
123.: Coupled cluster ab initio potential energy surfaces for He..CO and H₂..CO R. Kobayashi, R. D. Amos, J. P. Reid, H. M. Quiney, C. J. S. M. Simpson, Molec. Phys. 98, 1995 (2000); Origin independent distributed polarisabilities, C. M. van Heusden and R. D. Amos; Localised C₆ coefficients from density functional theory, A. G. Ioannou and R. D. Amos