Gmat. A software tool for the computation of the rovibrational G matrix
نویسندگان
چکیده
Article history: Received 10 September 2008 Accepted 7 January 2009 Available online xxxx PACS: 31.15.xv 33.15.Mt 33.20.Vq 02.60.Jh
منابع مشابه
Heuristic computation of the rovibrational G matrix in optimized molecule-fixed axes. Gmat 2.1
a r t i c l e i n f o a b s t r a c t Gmat 2.1 is a program able to compute the rovibrational G matrix in different molecule-fixed axes extending the capabilities of Gmat 1.0. The present version is able to select optimal molecule-fixed axes minimizing the pure rotational kinetic elements, the rovibrational kinetic elements or both simultaneously. To such an end, it uses a hybrid minimization a...
متن کاملAccurate Numerical Computation of Rovibrational G Matrices in Molecules of Arbitrary Size
In this work we present a methodology for the accurate numerical computation of the rovibrational G matrix in any molecule. A C++ program is developed to apply this methodology. Using polymorphism, the program can handle the output of any of the available electronic structure codes. The objective is to compute the kinetic contribution to the rovibrational Hamiltonian from the results of molecul...
متن کاملAnalysis of Planar Microstrip Circuits Using Three-Dimensional Transmission Line Matrix Method
The frequency-dependent characteristics of microstrip planar circuits have been previously analyzed using several full-wave approaches. All those methods directly give characteristic of the circuits frequency by frequency. Computation time becomes important if these planar circuits have to be studied over a very large bandwidth. The transmission line matrix (TLM) method presented in this paper ...
متن کاملApplication of G'/G-expansion method to the (2+1)-dimensional dispersive long wave equation
In this work G'/G-expansion method has been employed to solve (2+1)-dimensional dispersive long wave equation. It is shown that G'/G-expansion method, with the help of symbolic computation, provides a very effective and powerful mathematical tool, for solving this equation.
متن کاملA Projected Alternating Least square Approach for Computation of Nonnegative Matrix Factorization
Nonnegative matrix factorization (NMF) is a common method in data mining that have been used in different applications as a dimension reduction, classification or clustering method. Methods in alternating least square (ALS) approach usually used to solve this non-convex minimization problem. At each step of ALS algorithms two convex least square problems should be solved, which causes high com...
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:
- Computer Physics Communications
دوره 180 شماره
صفحات -
تاریخ انتشار 2009