- 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 - 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 - 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 - For Dewar’s very personal reminiscences of Austin see ref. 24, pp 111–120
- Dewar MJS, Zoebisch EG, Healy EF, Stewart JJP (1985) J Am Chem Soc 107:3902
- Note particularly ref. 8, p 662
- Reference [24], pp 134, 135
- Dannenberg JJ, Evleth EM (1992) Int J Quantum Chem 44:869
- Rocha GB, Freire RO, Simas AM, Stewart JJP (2006) J Comp Chem 27:1101
- Voityuk AA, Roesch N (2000) J Phys Chem A 104:4089
- Imhof P, Noe F, Fischer S, Smith JC (2006) J Chem Theory Comput 2:1050
- Nam K, Cui Q, Gao J, York DM (2007) J Chem Theory Comput 3:486
- Jomoto J, Lin J, Nakajima T (2002) J Mol Struct (Theochem) 577:143
- Winget P, Horn AHC, Selc ̧uki C, Bodo M, Clark T (2003) J Mol Model 9:408
- Stewart JJP (1989) J Comp Chem 10:221
- Stewart JJP (1991) J Comp Chem 12:320
- Dewar MJS, Healy EF, Holder AJ, Yuan Y-C (1990) J Comp Chem 11:541
- Stewart JJP (1990) J Comp Chem 11:543
- Ref. 24, p 185
- Holder AJ, Dennington RD, Jie C (1994) Tetrahedron 50:627
- Dewar MJS, Jie C, Yu J (1993) Tetrahedron 49:5003
- (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 - Bosque R, Maseras F (2000) J Comp Chem 21:562
- (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 - Cramer CJ (2004) Essentials of computational chemistry, 2nd edn. Wiley, Chichester, UK, 155
440 6 Semiempirical Calculations