Implementation of the incremental scheme for one-electron first-order properties in coupled-cluster theory.
نویسندگان
چکیده
A fully automated parallelized implementation of the incremental scheme for coupled-cluster singles-and-doubles (CCSD) energies has been extended to treat molecular (unrelaxed) first-order one-electron properties such as the electric dipole and quadrupole moments. The convergence and accuracy of the incremental approach for the dipole and quadrupole moments have been studied for a variety of chemically interesting systems. It is found that the electric dipole moment can be obtained to within 5% and 0.5% accuracy with respect to the exact CCSD value at the third and fourth orders of the expansion, respectively. Furthermore, we find that the incremental expansion of the quadrupole moment converges to the exact result with increasing order of the expansion: the convergence of nonaromatic compounds is fast with errors less than 16 mau and less than 1 mau at third and fourth orders, respectively (1 mau=10(-3)ea(0)(2)); the aromatic compounds converge slowly with maximum absolute deviations of 174 and 72 mau at third and fourth orders, respectively.
منابع مشابه
Performance Analysis of Wireless Cooperative Networks with Iterative Incremental Relay Selection
In this paper, an iterative incremental relay selection (IIRS) scheme is considered for wireless cooperative networks in order to increase the reliability of transmission. Different from the conventional incremental relay selection which incrementally selects a best relay for only one iteration; the IIRS scheme iteratively applies the incremental relaying and relay selection processes. To evalu...
متن کاملFEM Implementation of the Coupled Elastoplastic/Damage Model: Failure Prediction of Fiber Reinforced Polymers (FRPs) Composites
The coupled damage/plasticity model for meso-level which is ply-level in case of Uni-Directional (UD) Fiber Reinforced Polymers (FRPs) is implemented. The mathematical formulations, particularly the plasticity part, are discussed in a comprehensive manner. The plastic potential is defined in effective stress space and the damage evolution is based on the theory of irreversible thermodynamics. T...
متن کاملIncremental evaluation of coupled cluster dipole polarizabilities.
In this work we present the first implementation of the incremental scheme for coupled cluster linear-response frequency-dependent dipole polarizabilities. The implementation is fully automated and makes use of the domain-specific basis set approach. The accuracy of the approach is determined on the basis of a test suite of 47 molecules and small clusters. The local approximation in the coupled...
متن کاملFully automated implementation of the incremental scheme: application to CCSD energies for hydrocarbons and transition metal compounds.
A general fully automated implementation of the incremental scheme for molecules and embedded clusters in the framework of the coupled cluster singles and doubles theory is presented. The code can be applied to arbitrary order of the incremental expansion and is parallelized in a master/slave structure. The authors found that the error in the total correlation energy is lower than 1 kcal/mol wi...
متن کاملA stable iteration to the matrix inversion
The matrix inversion plays a signifcant role in engineering and sciences. Any nonsingular square matrix has a unique inverse which can readily be evaluated via numerical techniques such as direct methods, decomposition scheme, iterative methods, etc. In this research article, first of all an algorithm which has fourth order rate of convergency with conditional stability will be proposed. ...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید
ثبت ناماگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید
ورودعنوان ژورنال:
- The Journal of chemical physics
دوره 131 15 شماره
صفحات -
تاریخ انتشار 2009