An alternative choice of the zeroth-order Hamiltonian in CASPT2 theory
نویسندگان
چکیده
منابع مشابه
A modified definition of the zeroth-order Hamiltonian in multiconfigurational perturbation theory (CASPT2)
A new shifted zeroth-order Hamiltonian is presented, which will be used in second-order multiconfigurational perturbation theory (CASPT2). The new approximation corrects for the systematic error of the original formulation, which led to an relative overestimate of the correlation energy for open shell system, resulting in too small dissociation and excitation energies. Errors in the De values f...
متن کاملthe analysis of the role of the speech acts theory in translating and dubbing hollywood films
از محوری ترین اثراتی که یک فیلم سینمایی ایجاد می کند دیالوگ هایی است که هنرپیش گان فیلم میگویند. به زعم یک فیلم ساز, یک شیوه متأثر نمودن مخاطب از اثر منظوره نیروی گفتارهای گوینده, مثل نیروی عاطفی, ترس آور, غم انگیز, هیجان انگیز و غیره, است. این مطالعه به بررسی این مسأله مبادرت کرده است که آیا نیروی فراگفتاری هنرپیش گان به مثابه ی اعمال گفتاری در پنج فیلم هالیوودی در نسخه های دوبله شده باز تولید...
15 صفحه اولHomeschooling: An Alternative School Choice
Abstract: The aim of this study was to explore the situation of homeschooling in Iranian system of education. The results of this study derived from a qualitative research performed in 2012. The research population was selected by snowball method. The participants were interviewed. The interviews were semi-structured. The concepts in each interview were extracted. The study showed that all pare...
متن کاملRational Choice Theory: An Overview
It seems easy to accept that rationality involves many features that cannot be summarized in terms of some straightforward formula, such as binary consistency. However, this recognition does not immediately lead to alternative characterizations that might be regarded as satisfactory, even though the inadequacies of the traditional assumptions of rational behavior standard used in economic theo...
متن کاملRational Choice Theory: An Overview
It seems easy to accept that rationality involves many features that cannot be summarized in terms of some straightforward formula, such as binary consistency. However, this recognition does not immediately lead to alternative characterizations that might be regarded as satisfactory, even though the inadequacies of the traditional assumptions of rational behavior standard used in economic theo...
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: 10.1063/5.0010019