- (a) Wilson E (1998) Chem Eng News October 19:12; (b) Malakoff D (1998) Science
282:610; (c) Nobel lecture: Angew Chem Int Ed (1999) 38:1895 - Dewar MJS (1992) A semiempirical life. American Chemical Society, Washington, DC
- Ref. 24, p 131
- Dewar MJS (1975) J Am Chem Soc 97:6591. In response to criticisms of MINDO/3 by Pople
(Pople JA (1975) J Am Chem Soc 97:5306) and Hehre (Hehre WJ (1975) J Am Chem Soc
97:5308) - Dewar MJS (1975) Science 187:1037
- Halgren TA, Kleier DA, Lipscomb WN (1975) Science 190:591; response: Dewar MJS
(1975) Science 190:591 - Dewar MJS (1983) J Mol Struct 100:41
- Dewar MJS, Jie C (1992) Acc Chem Res 25:537
- Li Y, Houk KN (1993) J Am Chem Soc 115:7478
- Ref. 24, p 125
- Bingham RC, Dewar MJS, Lo DH (1975) J Am Chem Soc 97:1285
- Levine IN (2000) Quantum chemistry, 5th edn. Prentice Hall, Upper Saddle River, NJ, p 659
- Dewar MJS, Klopman G (1967) J Am Chem Soc 89:3089
- Baird NC, Dewar MJS (1969) J Chem Phys 50:1262
- Clark T (1985) A handbook of computational chemistry. Wiley, New York, Chapter 4
- (a) First appearance of MNDO: Dewar MJS, Thiel W (1977) J Am Chem Soc 99:4899; (b)
Results of MNDO calculations on molecules with H, C, N, O: Dewar MJS, Thiel W (1977)
J Am Chem Soc 99:4907; (c) Results for molecules with B: Dewar MJS, McKee ML (1977) J
Am Chem Soc 99:5231 - Offenhartz PO’D (1970) Atomic and molecular orbital theory. McGraw-Hill, New York,
p 325 (these matrix elements are zero because the AO functions belong to different symmetry
species, while the operator (kinetic plus potential energy) is spherically symmetric - Dewar MJS, Thiel W (1977) Theor Chim Acta 46:89
- Stewart JJP (1989) J Comp Chem 10:209
- Thiel W (1988) Tetrahedron 44:7393
- (a) Thiel W, Voityuk AA (1996) J Phys Chem 100:616; (b) Thiel W (1996) Adv Chem Phys
93:703, in particular 722–725 - Lewars E (2008) Modeling marvels. Springer, Amsterdam, Chapter 4
- Gorelsky SI (2004). In: McCleverty JA, Meyer TJ (eds) Comprehensive coordination
chemistry II, vol 2. Elsevier, Amsterdam, p 467 - (a) Thiel W (1981) J Am Chem Soc 103:1413; (b) Thiel W (1981) J Am Chem Soc 103:1420;
(c) Schweig A, Thiel W (1981) J Am Chem Soc 103:1425 - (a) Schr€oder S, Thiel W (1985) J Am Chem Soc 107:4422; (b) Schr€oder S, Thiel W (1986)
J Am Chem Soc 108:7985; (c) Schr€oder S, Thiel W (1986) J Mol Struct (Theochem) 138:141 - Bachmann C, Huessian TY, DebuˆF, Monnier M, Pourcin J, Aycard J-P, Bodot H (1990)
J Am Chem Soc 112:7488 - Scott AP, Nobes RH, Schaefer HF, Radom L (1994) J Am Chem Soc 116:10159
- Delamere C, Jakins C, Lewars E (2002) Can J Chem 80:94
- Fowler JE, Galbraith JM, Vacek G, Schaefer HF (1994) J Am Chem Soc 116:9311
- (a) Lewars E (2008) Modeling marvels. Springer, Amsterdam, Chapter 3; (b) Lewars E
(1983) Chem Rev 83:519 - (a) Vacek G, Galbraith JM, Yamaguchi Y, Schaefer HF, Nobes RH, Scott AP, Radom L
(1994) J Phys Chem 98:8660 (b) Vacek G, Colegrove BT, Schaefer HF (1991) Chem Phys
Lett 177:468 - Cramer CJ (2004) Essentials of computational chemistry, 2nd edn. Wiley, Chichester, UK, p 145
- Gaussian is available for several operating systems; see Gaussian, Inc., http://www.gaussian.
com, 340 Quinnipiac St., Bldg. 40, Wallingford, CT 06492, USA. As of mid-2009, the latest
“full” revision (as distinct from more frequent revisions) of the Gaussian suite of programs was
Gaussian 09. The name arises from the fact that ab initio basis sets use Gaussian functions
References 439