The structure of the Si9H12 cluster: A coupled cluster and multi-reference perturbation theory study.

نویسندگان

  • Ryan M Olson
  • Mark S Gordon
چکیده

Full geometry optimizations using both singles and doubles coupled cluster theory with perturbative triple excitations, CCSD(T), and second order multi-reference perturbation theory, MRMP2, have been employed to predict the structure of Si9H12, a cluster commonly used in calculations to represent the Si(100) surface. Both levels of theory predict the structure of this cluster to be symmetric (not buckled), and no evidence for a buckled (asymmetric) structure is found at either level of theory.

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

The State-Universal Multi-Reference Coupled-Cluster Theory: An Overview of Some Recent Advances

Some recent advances in the area of multi-reference coupled-cluster theory of the state-universal type are overviewed. An emphasis is placed on the following new developments: (i) the idea of combining the state-universal multi-reference coupled-cluster singles and doubles method (SUMRCCSD) with the multi-reference many-body perturbation theory (MRMBPT), in which cluster amplitudes of the SUMRC...

متن کامل

Investigation on Reliability Estimation of Loosely Coupled Software as a Service Execution Using Clustered and Non-Clustered Web Server

Evaluating the reliability of loosely coupled Software as a Service through the paradigm of a cluster-based and non-cluster-based web server is considered to be an important attribute for the service delivery and execution. We proposed a novel method for measuring the reliability of Software as a Service execution through load testing. The fault count of the model against the stresses of users ...

متن کامل

State-specific Multi-reference Perturbation Theories with Relaxed Coefficients: Molecular Applications

We present in this paper two new versions of Rayleigh-Schrödinger (RS) and the Brillouin-Wigner (BW) state-specific multi-reference perturbative theories (SSMRPT) which stem from our state-specific multi-reference coupled-cluster formalism (SS-MRCC), developed with a complete active space (CAS). They are manifestly sizeextensive and are designed to avoid intruders. The combining coefficients cμ...

متن کامل

The X 1 S g + , B 1 D g , and B 8 1 S g + states of C 2 : A comparison of renormalized coupled - cluster and multireference methods with full configuration interaction benchmarks

Unusual bonding and electronic near degeneracies make the lowest-lying singlet states of the C2 molecule particularly challenging for electronic structure theory. Here we compare two alternative approaches to modeling bond-breaking reactions and excited states: sophisticated multireference configuration interaction and multireference perturbation theory methods, and a more “black box,” single-r...

متن کامل

The X, B, and B′ states of C2: A comparison of renormalized coupled- cluster and multireference methods with full configuration interaction benchmarks

Unusual bonding and electronic near degeneracies make the lowest-lying singlet states of the C 2 molecule particularly challenging for electronic structure theory. Here we compare two alternative approaches to modeling bond-breaking reactions and excited states: sophisticated multireference configuration interaction and multireference perturbation theory methods, and a more " black box, " singl...

متن کامل

ذخیره 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 نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

عنوان ژورنال:
  • The Journal of chemical physics

دوره 124 8  شماره 

صفحات  -

تاریخ انتشار 2006