Advances in Electronic Structure Theory: Gamess a Decade Later
نویسندگان
چکیده
Recent developments in advanced quantum chemistry and quantum chemistry interfaced with model potentials are discussed, with the primary focus on new implementations in the GAMESS electronic structure suite of programs. Applications to solvent effects and surface science are discussed.
منابع مشابه
Recent Advances in QM and QM/MM Methods
Recent advances in advanced quantum chemistry and quantum chemistry interfaced with model potentials are discussed, with the primary focus on new scalable implementations in the GAMESS electronic structure suite of programs. Applications to solvent effects and surface science are discussed.
متن کاملCalculation of Low-Frequency Vibrational Modes of Biologically Important Isomers
In this paper we compare the value of different molecular modeling techniques for the prediction of vibrational modes, especially in the midand far-infrared region. There is a wide range of different levels of theory available for molecular modelling—the choice depending on the kind of system to be investigated. For our calculations we use different theoretical approaches such as Hartree-Fock a...
متن کاملElectronic Structure Calculations and Adaptation Scheme in Multi-core Computing Environments
Multi-core processing environments have become the norm in the generic computing environment and are being considered for adding an extra dimension to the execution of any application. The T2 Niagara processor is a very unique environment where it consists of eight cores having a capability of running eight threads simultaneously in each of the cores. Applications like General Atomic and Molecu...
متن کاملCoupled cluster algorithms for networks of shared memory parallel processors
As the popularity of using SMP systems as the building blocks for high performance supercomputers increases, so too increases the need for applications that can utilize the multiple levels of parallelism available in clusters of SMPs. This paper presents a dual-layer distributed algorithm, using both shared-memory and distributed-memory techniques to parallelize a very important algorithm (ofte...
متن کاملInterfacing the Ab initio multiple spawning method with electronic structure methods in GAMESS: Photodecay of trans-azomethane.
This work presents a nonadiabatic molecular dynamics study of the nonradiative decay of photoexcited trans-azomethane, using the ab initio multiple spawning (AIMS) program that has been interfaced with the General Atomic and Molecular Electronic Structure System (GAMESS) quantum chemistry package for on-the-fly electronic structure evaluation. The interface strategy is discussed, and the capabi...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
دوره شماره
صفحات -
تاریخ انتشار 2007