Computational Chemistry

(Steven Felgate) #1

  1. Spartan is an integrated molecular mechanics, ab initio and semiempirical program with an
    input/output graphical interface. It is available in UNIX workstation and PC versions:
    Wavefunction Inc., http://www.wavefun.com, 18401 Von Karman, Suite 370, Irvine CA
    92715, USA. As of mid-2009, the latest version of Spartan was Spartan 09. The name arises
    from the simple or “Spartan” user interface

  2. AMPAC is a semiempirical suite of programs. It can be leased from Semichem, Inc., http://
    http://www.semichem.com/default.php, 12456 W, 62nd Terrace, Suite D, Shawnee, KS 66216,
    USA. As of mid-2009, the latest version of AMPAC was AMPAC 9. The name means Austin
    method package; cf. AM1

  3. MOPAC is a semiempirical suite of programs. It can be obtained from http://www.
    cacheresearch.com/mopac.html, CAChe Research, CAChe Research LLC, 13690 SW Otter
    Lane, Beaverton, OR 97008, USA. As of mid-2009, the latest version of MOPAC was
    MOPAC2009. The name means Molecular Orbital Package, but is said to have been inspired
    by this geographical oddity: “The original program was written in Austin, Texas. One of the
    roads in Austin is unusual in that the Missouri-Pacific railway runs down the middle of the
    road. Since this railway was called the MO-PAC, when names for the program were being
    considered, MOPAC was an obvious contender”. Seehttp://openmopac.net/manual/index_
    troubleshooting.html

  4. For Dewar’s very personal reminiscences of Austin see ref. 24, pp 111–120

  5. Dewar MJS, Zoebisch EG, Healy EF, Stewart JJP (1985) J Am Chem Soc 107:3902

  6. Note particularly ref. 8, p 662

  7. Reference [24], pp 134, 135

  8. Dannenberg JJ, Evleth EM (1992) Int J Quantum Chem 44:869

  9. Rocha GB, Freire RO, Simas AM, Stewart JJP (2006) J Comp Chem 27:1101

  10. Voityuk AA, Roesch N (2000) J Phys Chem A 104:4089

  11. Imhof P, Noe F, Fischer S, Smith JC (2006) J Chem Theory Comput 2:1050

  12. Nam K, Cui Q, Gao J, York DM (2007) J Chem Theory Comput 3:486

  13. Jomoto J, Lin J, Nakajima T (2002) J Mol Struct (Theochem) 577:143

  14. Winget P, Horn AHC, Selc ̧uki C, Bodo M, Clark T (2003) J Mol Model 9:408

  15. Stewart JJP (1989) J Comp Chem 10:221

  16. Stewart JJP (1991) J Comp Chem 12:320

  17. Dewar MJS, Healy EF, Holder AJ, Yuan Y-C (1990) J Comp Chem 11:541

  18. Stewart JJP (1990) J Comp Chem 11:543

  19. Ref. 24, p 185

  20. Holder AJ, Dennington RD, Jie C (1994) Tetrahedron 50:627

  21. Dewar MJS, Jie C, Yu J (1993) Tetrahedron 49:5003

  22. (a) Hehre WJ, Yu J, Adei E (1996) Abstracts of papers of the ACS 1996, 212, COMP 092;
    (b) Hehre WJ, Yu J, Klunziger PE (1997) A guide to molecular mechanics and molecular
    orbital calculations in Spartan. Wavefunction Inc., Irvine, CA

  23. Bosque R, Maseras F (2000) J Comp Chem 21:562

  24. (a) Zakharian TY, Coon SR (2001) Cobalt and nickel. Computers & Chemistry (Oxford)
    25:135; (b) Jemmis ED, Sharma PK (2001) Transition metal complexes of C 60 and C 70. J Mol
    Graph Model 19:256; (c) Ball DM, Buda C, Gillespie AM, White DP, Cundari TR (2002) Spin
    state of transition metal complexes. Inorg Chem 41:152; (d) Buda C, Burt SK, Cundari TR,
    Shenkin PS (2002) Technetium. Inorg Chem 41:2060; (e) Nemykin VN, Basu P (2003)
    Molybdenum and vanadium. Inorg Chem 42:4046; (f) Gorelski SI (2004) Review of semiem-
    pirical methods for transition metals. In: McCleverty JA, Meyer TJ (eds) Comprehensive
    coordination chemistry II, vol 2. Elsevier, Amsterdam, p 467; (g) Martinez R, Brito F,
    Araujo ML, Ruette F, Sierraalta A (2004) Comparison of PM3(tm) with CATIVIC, a new
    parameterized method. Int J Quantum Chem 97:854; (h) Buda C, Cundari TR (2004) De novo
    prediction of ground states. J Mol Struct (Theochem) 686:137; (i) Buda C, Flores A, Cundari
    TR (2005) De novo prediction of ground states. J Coord Chem 58:575; (j) Parada J, Ibarra C,
    Gillitt ND, Bunton CA (2005) Chromium derivatives of sucrose. Polyhedron 24:1002

  25. Cramer CJ (2004) Essentials of computational chemistry, 2nd edn. Wiley, Chichester, UK, 155


440 6 Semiempirical Calculations

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