Modern quantum chemistry with [Open]Molcas
نویسندگان
چکیده
منابع مشابه
A modern solvation theory: quantum chemistry and statistical chemistry.
This perspective highlights recent developments in the field of statistical mechanics for molecular liquids, i.e. the integral equation (IE) theory, especially focusing on hybrid approaches incorporating quantum chemistry and IE theory. The electronic structure of solvated molecules is characterized, followed by recent developments and applications. The latter includes for some specific systems...
متن کاملFrom Classical to Modern Chemistry
ganglion cells. Auerbach discovered the myenteric plexus and made fundamental observations on endothelium and on fertilization. The accounts of the four lives are somewhat rambling but are related with warmth and sympathy. Professor Kisch's enthusiasm for his subjects occasionally results in eulogistic passages, but there can be no doubt that he has done well to remind us of how much these men ...
متن کاملComputing protein infrared spectroscopy with quantum chemistry.
Quantum chemistry is a field of science that has undergone unprecedented advances in the last 50 years. From the pioneering work of Boys in the 1950s, quantum chemistry has evolved from being regarded as a specialized and esoteric discipline to a widely used tool that underpins much of the current research in chemistry today. This achievement was recognized with the award of the 1998 Nobel Priz...
متن کاملMethods of Modern Differential Geometry in Quantum Chemistry: TD Theories on Grassmann and Hartree-Fock Manifolds
ABSTRACT: Hamiltonian and Schrödinger evolution equations on finitedimensional projective space are analyzed in detail. Hartree-Fock (HF) manifold is introduced as a submanifold of many electron projective space of states. Evolution equations, exact and linearized, on this manifold are studied. Comparison of matrices of linearized Schrödinger equations on many electron projective space and on t...
متن کاملAdvances in methods and algorithms in a modern quantum chemistry program package.
Advances in theory and algorithms for electronic structure calculations must be incorporated into program packages to enable them to become routinely used by the broader chemical community. This work reviews advances made over the past five years or so that constitute the major improvements contained in a new release of the Q-Chem quantum chemistry package, together with illustrative timings an...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2020
ISSN: 0021-9606,1089-7690
DOI: 10.1063/5.0004835