MOTECC

D. Folsom, MOTECC, Modem Techniques in Computational Chemisty, Escom, Leiden, The Netherlands, 1990, p. 1091. 

The Car-Parrinello simulations were performed using the MOTECC-90 computer code [13]. All considered systems consist of 64 atoms in a cubic unit cell with a length of 23.4 a.u. and periodic boundary conditions. The plane-wave cut-off was chosen to be 6 Ryd. The atomic cores were described by the pseudopotentials of Bachelet et al. [14]. 

M.J.S. Dewar, m Modem Techniques in Computational Chemistry MOTECC-91,... 

M. Dupuis, A. Farazdel, S.P. Kama and S.A. Maluendes, in MOTECC. Modern Techniques in Computational Chemistry, E. Clmenti Ed. ESCOM, Leyden 1990). 

E. dementi (ed.). Modern Techniques in Computational Chemistry MOTECC-90, ESCOM Science Publishers B. V., Leiden, 1990. 

Modem Techniques in Computational Chemistry, (Ed. E. Clementi), MOTECC-89, 1989 MOTECC-90,1990 MOTECC-91,1991 ESCOM, Leiden. 

MOTECC-9S, E. Clementi and G. Corongiu, Eds., STEF, Cagliari, Sardinia, 1995, pp. 219— 241. Relativistic Quantum-Chemistry. The MOLFDIR Program Package. 

Enrico Clementi, MOTECC-89 Modem Techniques in Computer Chemistry, ESCOM, Leiden, 1989. 

The molecular dynamics simulation was performed using the MOTECC suite of programs [54] in the context of a microcanonical statistical ensemble. The system considered is a cube, with periodic boundary conditions, which contains 343 water molecules. The molecular dynamic simulation of water performed at ambient conditions revealed good agreement with experimental measurements. The main contribution to the total potential energy comes from the two-body term, while the many-body polarisation term contribution amounts to 23% of the total potential energy. Some of the properties calculated during the simulation are reported in Table 3. 

Dupuis, M., Farazdel A., Karma S.P. and Maluendes S.A., HONDO a general atomic and molecular electronic structure system, in MOTECC-90, E. Clementi, Editor. 1990, ESCOM Leiden, p. 277-342. 

Ab initio calculations. ATOMSCF, BROWNIAN, KGNGRAF, KNGMD, ALCHEMY-II, HONDO-8, MELD, and other programs described in MOTECC book series (E. Clementi, Ed., 1989—1991, ESCOM, Leiden). IBM machines under VM, MVS, and AIX operating systems. 

E. Clementi (Ed.), Modem Techniques in Computational chemistry MOTECC-90, (ESCOM, Leiden, 1992)... 

E. dementi, G. Corongui and O.G. Stradella, Modern Techniques in Computational Chemistry, MOTECC-91, pp. 295-380 (ESCOM Science Publishers, Leiden 1991)... 

Mohanty, A. and Clementi, E. (1990) Dirac-Fock self-consistent field calculations for closed-shell molecules with kinetic balance and finite nuclear size. In Modem Techniques in Computational Chemistry MOTECC-90 (ed. E. Clementi), pp. 693—730. ESCOM, Leiden. Mohanty, A. K. and Clementi, E. (1991) Int. J. Quant. Chem 39,487-517. 

A. Mohanty, S. Panigrahy, E. dementi. In MOTECC-91 , Ed. E dementi, ESCOM, Leiden (1991) 647. 

A. Mohanty, E. dementi, Dirac-Fock Self-Consistent Field Calculations for Closed-Shell Molecules with Kinetic Balance and Finite Nuclear Size, in E. dementi (Ed.), Modern Techniques in Computational Chemistry MOTECC-90, ESCOM, Leiden, 1990, pp. 693-730. 

It is rather difficult to give a correct account of the many directions of the Poughkeepsie-Kingston effort a complete, long and exhausting documentation is given by the three large volumes of MOTECC, below mentioned, but a rather short account is available in Phil. Trans. R. Soc. Lond. [98]. An overall account is reported in section 6.8. 

Computational chemistry was becoming in my mind more and more simply a part of computational sciences, with blurred boundaries of no essential value. Indeed, we prepared an extended animated movie The unity of Science linking quantum chemistry, molecular dynamics and fluid dynamics computer simulations with parallelism the audio comments were given in English, French, German, Italian and Chinese. This was the spirit also behind the volumes Modem Techniques in Computational Chemistry, MOTECC [100], and Methods and Techniques in Computational Chemistry, METECC... 

E. dementi (Ed.), MOTECC 89, 90, 91 Modern Methods in Computational Chemistry, Science Publishers BV, Leiden, The Netherlands, 1989, 1990, 1991. 

J.M. Andre, L.A. Burke, J. Delhalle, G. Nicolas and Ph. Durand, Int. J. Quanmm Chem., S13 (1979) 283 J.M. Andre, J.G. Fripiat and J.L. Bredas, VEH-91 from MOTECC-91, E. dementi, (Ed.), MOTECC-91, modern techniques in computational chemistry, input/output documentation. Part 3, ESCOM, Leiden (1991), pp. 185-193. 

SCF-MI (Self Consistent Field for Molecular Interactions) and non orthogonal Cl were used to determine a water-water interaction potential, from which BSSE is excluded in an a priori fashion. The new potential has been employed in molecular dynamics simulation of liquid water at 25°C. The simulations were performed using MOTECC suite of programs. The results were compared with experimental data for water in the liquid phase, and good accordance was found, both in radial distribution functions and thermodynamic properties, as well as in geometric parameters. 

Frye, D., Preiskom, A., Lie, G.C., Qementi, E. In Clementi, E. (ed.) MOTECC Modem Techniques in Computational Chemistry. ESCOM, Leiden (1990)... 

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