Szabo

An excellent treatment of molecular quantum mechanics, on a level comparable to that of Szabo and Ostiund. The scope of this book is quite different, however, as it focuses mainly on the basic principles of quantum mechanics and the theoretical treatment of spectroscopy. 

A relatively complete survey of quantum chemistry, written on a level just below that of the Szabo and Ostiund text. Levine has done an excellent job in including up-to-date material in successive editions of this text, which makes for interesting as well as informative reading. 

Szabo A and Ostiund N S 1996 Modern Quantum Chemistry (New York Dover)... 

Mitchell D J, McQuarrie D A, Szabo A and Groeneveld J 1977 On the second-moment condition of Stillinger and Lovett J. Stat. Phys. 17 1977... 

Lipari G and Szabo A 1982 Model-free approach to the interpretation of nuclear magnetic resonance relaxation in macromolecules 1. Theory and range of validity J. Am. Chem. Soc. 104 4546-59... 

Tjandra N, Szabo A and Bax A 1996 Protein backbone dynamics and N-15 chemical shift anisotropy from quantitative measurement of relaxation interference effected. Am. Chem. Soc. 118 6986-91... 

Szabo A and Ostiund N S 1989 Modern Quantum Chemistry 1st edn (revised) (New York MoGraw-Flill) and also webpage http //www.emsl.pnl.aov 2080/docs/tms/guantummechanics/... 

Szabo A and Cstlund N S 1982 Modern Quantum Chemistry introduction to Advanced Eiectronic Structure Theory (New York Macmillan)... 

Wlren the door is open, the optimal net flux into the store isgiven by equation (C2.14.7). It may be that the stochastically gated diffusion treated by Szabo et aJ [47], see also [48] is a good representation of typical biological storage reactions (C2.14.8). 

Szabo A, Shoup D, Northrup S H and McCammon J A 1982 Stochastically gated diffusion-influenced reactions J. Chem. Phys. 77 4484-93... 

Hummer, G., Szabo, A. Calculation of free energy differences from computer simulations of initial and finial states. J. Chem. Phys. 105 (1996) 2004-2010... 

A. Szabo, N. S. Ostlund, Modem Quantum Chemistry, Macmillan, New York, 1982. 

Szabo A and N S Ostlund 1982. Modem Quantum Chemistry. Introduction to Advanced Electronic Structure Theory. New York, McGraw-Hill. 

We now have two ways of inserting the correct parameters into the STO-2G calculation. We can write them out in a gen file like Input File 8-1 or we can use the stored parameters as in Input File 8-2. You may be wondering where all the parameters come from that are stored for use in the STO-xG types of calculation. They were determined a long time ago (Hehre et al, 1969) by curve fitting Gaussian sums to the STO. See Szabo and Ostlund (1989) for more detail. There are parameters for many basis sets in the literature, and many can be simply called up from the GAUSSIAN data base by keywords such as STO-3G, 3-21G, 6-31G, etc. 

By eovering this introduetory material in less detail, we are able, within the eonfmes of a text that ean be used for a one-year or a two-quarter eourse, to introduee the student to the more modem subjeets treated in Seetions 3,5, and 6. Our eoverage of modem quantum ehemistry methodology is not as detailed as that found in Modem Quantum Chemistry, A. Szabo and N. S. Ostlund, Me Graw-Hill, New York (1989), whieh eontains little or none of the introduetory material of our Seetions 1 and 2. 

G. Naray-Szabo, P. R. Surjan, J. G. Aiigyan, Applied Quantum Chemistry D. Reidel, Dordrecht (1987). 

The amount of computation for MP2 is determined by the partial transformation of the two-electron integrals, what can be done in a time proportionally to m (m is the number of basis functions), which is comparable to computations involved in one step of CID (doubly-excited configuration interaction) calculation. To save some computer time and space, the core orbitals are frequently omitted from MP calculations. For more details on perturbation theory please see A. Szabo and N. Ostlund, Modem Quantum Chemistry, Macmillan, New York, 1985. 

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