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Energies, analytic gradients and analytic hessians for the following methods: * Restricted/unrestricted spin or restricted open-shell Hartree-Fock (HF) * Second-order Moeller-Plesset pertubation theory (MP2)
Energies and analytic gradients for the following methods: * Coupled cluster singles and doubles (CCSD)
Additionally, it can compute energies for the following methods: * Coupled cluster singles and doubles with pertubative triples (CCSD(T)) * Quadratic configuration-interaction singles and doubles (QCISD)
Excited states can be calculated by the following methods: * Qadratic configuration interaction singles and doubles * Coupled cluster equation-of-motion (EOM-CC)
It also includes an internal coordinate geometry optimizer. If analytic gradients are not available, numerical gradients via finite differences are used.
aces3 (3.0.6-6) unstable; urgency=low * debian/patches/divide-by-zero-error_fix.patch: New patch, fixes a floating-point exception in case some types of calculations are run on a single core (Closes: #683467). -- Michael Banck <firstname.lastname@example.org> Sun, 09 Sep 2012 09:05:06 +0200 aces3 (3.0.6-5) unstable; urgency=low [ Michael Banck ] * debian/rules (override_dh_auto_clean, overr more»
This work was packaged for Debian by: Michael Banck <email@example.com> on Tue, 06 Sep 2011 13:44:07 +0200 It was downloaded from: http://www.qtp.ufl.edu/ACES/download.shtml Upstream Authors: E. Deumens, N. Flocke, V. F. Lotrich, A. D. Yau, A. Perera, M. J. Ponton, B. A. Sanders and R. J. Bartlett Copyright: *: Copyright (c) 2003-2010 University of Florida oed/*, sial_code more»