Professor N. C. Handy and Dr. R. D. Amos University Chemical Laboratory Lensfield Road Cambridge CB2 lew UK. 1,P r, '.*-, -..

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/A THE DEVELOPMENT OF QUANTUM CHEMISTRY CODES AD-A277 149 * IEIIIllil Professor N. C. Handy and Dr. R. D. Amos University Chemical Laboratory Lensfield Road Cambridge CB2 lew UK 1,P r, '.*-, -.. *. Grant No. AFOSR-90-0225 01 September 1992-31 October 1993 lo V94-08734 td, C Q'/L TA2T ". ; 'D 1 94 3 18 O2..

W~~JJL~'o t-u~ &3.wI 022?~Ji6362 P.i 04?REOR ow Uo9 MON"& 1NA" REPRTDOCUMENTATION PA(QI J -,.fsiudy4wbu" owfts.u4s I.~~~~~~ NP~ AE I@? rp ~GAE ~ ~' -@Now=(1~WA 41 too*3 offit *I93%q-4 IICHNII 01-4W SE.i IWI I)EVEL [)PMENI Of QULAN1TUM (1fil iii T 110 CODE AF OSR-90-0225 L AUTH01W PRFE1F[SSOR N. C. HIAND)Y DR. R. D. AMOS 7. VEUOWMU6 OA6ANsAOUMNA() AND A000kGSS(93) L UQRSOUZTO DI)PARIMENT OF U~f MISIRY 0Z//009 tin I VFRSI11Y (IF CAMBR ldll S P@MSOWJ MMbTOA AGENCY NAMI(S) AND AooS5tS S.SFUAUGIOITPIi 11. $UffUMUMIASY NOV55 141L 04TSThMfltAVALAUATV MIKTPTE lan?=vwxtiu~a Caml 0 I& A$S1NA~T~iiu,20 f~ The Cambridge Analytic Der iv;it ivons Package (CADPAC) has continued to be developed as; a Computational Chemist.iv Pir~kaqe, in line with the grant proposal. During the pe-riod of this report the fol lowiri extensions have been made.. (1) T he caliculiati in of o I Iif h n on-lii near opt icali p roper t ies c4 I S (1j;' The develop~mnit oif ;i hiqhi-sp in open shell perturbation theory RMP2, R(JMP2 code. ýiii) Bruecknexr theory at the D~oubles and Triples level. (iv) The-Deve Iopmerit of ;i Dcos;it y Fuinctional Code. 17. Waj5I IET ASIIATI 110Jf AS CWIJMS 0 P4E op~~~~~i OfTISP41O mow A6

TR-94-04 & This report has been reviewed and is releasable to the National Technical Information Service (NTIS). At NTIS it will be releasable to the general public, including foreign nations. This technical report has been reviewed and is approved for publication. \O>SAMA ELBAYQUMI, PhD Chief, Chemistry DONALD R. ERBSCHLOE, Lt Col, USAF Chief, International Programs A0@ggslon for I S D'TIC vu5 '"or D Iai, '. t '.d/or S i 0 is

-R ct q4- o 4-4 Final Technical Report AFOSR-90-0225 Professor N. C. Handy, Dr. R. D. Amos 0 University Chemical Laboratory Lensfield Road Cambridge CB2 IEW UK Full Period of Grant June 1 1990 - August 31 1993 Title of Grant" The Development of Quantum Chemistry Codes" Over the entire period of the grant, we have continued to develop our Quantum Chemistry Code, CADPAC, as envisaged in the original grant application. Copies of CADPAC have been delivered to Wright Patterson AFB, Aberdeen Proving Grounds and Kirtland Supercomputer Institute ( as well as many other U.S. centres not directly connected with USAF). The specific advances which have been included in CADPAC in its latest version 5.2 are: (i) (ii) (iii) Non linear Optical Properties : Frequency Dependent Self Consistent Field Polarisability a(-wo;ow) and Hyperpolarisability I1(-oh - w 2 ;ow,co 2 ). These important properties may now be calculated. High-Spin Open Shell Perturbation Theory at second, third and fourth order (RMP2, 3,4 and ROMP2, 3,4). Gradients of RMP2 and ROMP2. The achievement here is that Moller-Plesset theory is equally applicable for open-shell as well as dosed shell systems. 0 Brueckner theory has now been fully implemented at the BD(T) level, with analytic gradients, for closed shell systems. This version of Coupled Cluster Theory is gaining respectability. * * (iv) Density Functional Theory. This has been an important development in Computational Chemistry recently. We have a high accuracy DFT 0 code which solves the Kohn-Sham equations for the commonly used LDA and BLYP functionals. We have developed our own quadrature scheme, now widely used. We have available analytic gradients and second derivatives as well as electrical properties. We have developed our own functionals. To achieve all the above highly successful developments has demanded considerable scientific manpower. We are grateful for the support of AFOSR at the level of one postdoctoral research assistant per annum. The personnel supported have been Drs. K. Laidig, C. W. Murray and A. Willetts. Attached is a list of scientific papers which have been published in connection with these developments of CADPAC. 0

163. Frequency Dependent Hyperpolarizabilities 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). 6 169. 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) 175. 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) 170. Bond Length and Reactivity: the Gauche Effect. A combined 0 Crystallographic and Theoretical Investigation of the Effects of b-substituents on C-OX Bond Length. R.D. Amos, N.C. Handy, P.G. Jones, A.J.Kirby, J.K. Parker, J.M. Percy and M-D Su. J. Chem. Soc. Perkin Trans. 2,549 (1992) 182. Comparison of the Brueckner and Coupled-Cluster Approaches to Electron 0 Correlation. T. J. Lee, R. Kobayashi, N. C. Handy and R. D. Amos. J. Chem. Phys. 96, 8931 (1992) 187. Quadrature Schemes for Integrals of Density Functional Theory. C. W. Murray, N. C. Handy and G. J. Laming. Molec. Phys. 78, 997(1993) 0 180. On the Optimisation of Exponents for d and f Polarisation Functions for First Row Atoms. M. J. Bearpark and N. C. Handy. Theor. Chim. Acta 84 115 (1992) 193. Theory and Applications of Spin-Restricted Open-Shell Moller-Plesset Theory. D. J. Tozer, N. C. I landy, R. D. Amos, J. A. Pople, R. H. Nobes, X. Ming and H. F. Schaefer. Molec. Phys. 79 777(1993) 194. Electron Densities from the Brueckner Doubles method. C. M. van Heusden, R. Kobayashi, R. D. Amos and N. C. Handy. Theor. Chim. Acta 86 0 25(1993) 195. 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. _ 551 (1992)0 1% 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) 197. CADPAC5: The Cambridge Analytic Derivatives Package. 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, I. Sanz, E. D. Simandiras, A. J. Stone and M.-D. Su. Cambridge (1992).

201. A Study of 03, 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. U) Chem. Phys. A9 7145 (1993) 213. 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) 214. The Determination of Hyperpolarisabilities using Density Functional Theory. S. M. Colwell, C. W. Murray, N. C. Handy and R. D. Amos. Chem. Phys. Lett. 210 261 (1993) 216. A General Purpose Exchange-Correlation Energy Functional. G. J. Laming, 0 V. Termath and N. C. Handy. J. Chem. Phys. 99 8765 (1993) 218. Large Basis Set Calculations using Brueckner Theory. R. Kobayashi, R. D. Amos and N. C. Handy. J. Chem. Phys. O * 0 * 0

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