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ACES II is a program product of the Quantum Theory Project, University of Florida. Authors: J.F. Stanton, J. Gauss, J.D. Watts, M. Nooijen, N. Oliphant, S.A. Perera, P.G. Szalay, W.J. Lauderdale, S.A. Kucharski, S.R. Gwaltney, S. Beck, A. Balková, B.E. Bemholdt, K.K. Baeck, P. Rozyczko, C. Hober, R.J. Bartlett. Integral packages included are VMOL (J. Almlöf, P.R. Taylor); VPROPS (P.R. Taylor) ABACUS; (T. Helgaker, H.J.A. Jensen, P. Jorgensen, J. Olsen, P.R. Taylor)
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ACES II is a program product of the Quantum Theory Project, University of Florida. Authors: J.F. Stanton, J. Gauss, J.D. Watts, M. Nooijen, N. Oliphant, S.A. Perera, P.G. Szalay, W.J. Lauderdale, S.A. Kucharski, S.R. Gwaltney, S. Beck, A. Balková, B.E. Bemholdt, K.K. Baeck, P. Rozyczko, C. Hober, R.J. Bartlett. Integral packages included are VMOL (J. Almlöf, P.R. Taylor); VPROPS (P.R. Taylor) ABACUS; (T. Helgaker, H.J.A. Jensen, P. Jorgensen, J. Olsen, P.R. Taylor).
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Thermodynamic data are calculated based on statistical thermodynamics. STTHRM uses the rigid rotor, harmonic oscillator and ideal gas approximations. Effects of nuclear spin on the rotational symmetry factor are ignored. Internal rotations are treated as vibrations. The electronic partition function is integer, based on multiplicity and spatial degeneracy. The program is available upon request from the RJB group.
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