ACES II

A property derived from density functional theory, defined as 

The relationship between the electronic chemical potential p, expressed in terms of the total energy , and the number of electrons, N  

CIS = configuration interaction with single excitations EA = electron attachment EE = electron excitation EOM = equation of motion GIAO = gauge-independent atomic orbital QRHF = quasi-restricted Hartree-Fock TDHF = time-dependent Hartree - Fock. 

A prior description of ACES II was published in 1992, and its capabilities are reflected in the subject matter of reviews by Bartlett and Stanton and by Bartlett. The latter two references give theoretical background for the various MBPT and CC methods and many references. In addition, a summary of the theory and illustrations of the use of methods in ACES II are presented in a recent benchmark study of NH3.  

This article begins with a survey of the types of electronic structure methods that are available in ACES II and the 

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The ACES II program of Professor Rod Bartlett webpage http //www.gtp.ufl.edu/Aces2/... 

J. F. Stanton et al., ACES II, Quantum Theory Project, University of Florida, Gainesville, FL 32611-8435, 2001, integral packages included are VMOL, J. Almlof and P. Taylor VPROPS (P. R. Taylor) A modified version of ABACUS (T. U, Helgaker, H, J. Aa, Jensen, J. Olsen, and P, J0rgensen. 

Molden (we tested Version 3.6) is a molecular display program. It can display molecular geometries read from a number of molecular file formats. Various views of the wave function can be displayed from the output of the Gaussian and GAMESS programs. Some functionality is available from MOP AC and AMP AC files. Conversion programs are available to import wave functions from ADF, MOLPRO, ACES II, MOLCAS, DALTON, Jaguar, and HONDO. 

Although there have been many published reports of chemical shift calculations neglecting electron correlation, it is well established that electron correlation is important for carbenium ions, triple bonds, and other systems sensitive to correlation. Currently, Gauss MP2 method (distributed as part of ACES II) (85) is the most extensively validated methodology for carbenium ion chemical shift calculations. 

ACES II, Quantum Theory Project. Dept, of Chemistry and Physics, University of Florida, Gainesville. 

Stanton, J. Gauss, J. Watts, J. Lauderdale, W. Input Manual for ACES II Release 2.0 Quantum Theory Project, Departments of Chemistry and Physics, University of Florida, Gainesville, 1998. 

Computational Details. Restricted Hartree-Fock (RHF) calculations were carried out using Gaussian 94 (45) and ACES II (46) on an IBM RISC/6000 computer. The gauge independent atomic orbitals (GIAO) method was used for the shielding calculations (47). All second-order many-body perturbation theory (MBPT2, also referred to as MP2) calculations were performed with ACES II (46). 

W. Schommers and P. Von Blanckenhagen, Structure and Dynamics of Surf aces II Phenomena, Models, and Methods, in Topics in Current Physics, Vol. 43, Springer-Verlag, Berlin, 1987. 

Cough—chronic, no worse, non-productive, chronic wheeze Due to lung disease may be contributed by the ACE II blocker. 

The ACES II Mainz-Austin-Budapest version was released in 2005. Details of this version can be found at the following website http //www.aces2.de/... 

The FSCCSD+T(3) and T (3) methods have been implemented for both RHF and UHF reference functions (15, 32) within the ACES II program system (34). 

The most common quantum chemical programs—Gaussian (8), GAMESS (9), Turbomole (10), CADPAC (11), ACES II (12), MOLPRO (13), MOLCAS (14), and the newly developed TITAN (15)—are able to run pseudopotential calculations. Please note that CADPAC and MOLCAS can only use so-called ab initio model potentials (AIMPs) in pseudopotential calculations. Such AIMP differ from ECPs in the way that the valence orbitals of the former retain the correct nodal structure, while the lowest-lying valence orbital of an ECP is a nodeless function. Experience has shown that AIMPs do not give better results than ECPs, although the latter do not have the correct nodal behavior of the valence orbitals... 

ACES II, an ab initio program system written by JE Stanton, J Gauss, JD Watts, WJ Lauderdale and RJ BartletL University of Elorida Gainesville. 

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