Jan 28, 2019 - Herein the automated π-orbital space (PiOS) method for selecting active spaces for multireference calculations of conjugated -systems is ...

Abstract: Graph-theoretical rules for evaluating the coefficients of an HMO characteristic polynomial, applicable to all conju- gated systems, are presented.

Mar 9, 2016 - For the small CAS in the top panel it is feasible to show the orbitals, whereas this is not possible for the large active space in the lower panel. ..... For instance, bond breaking processes can induce significant changes in the shape

Mar 9, 2016 - Systematic design of active spaces for multi-reference calculations of singlet–triplet gaps of organic diradicals, with benchmarks against doubly electron-attached coupled-cluster data. Samuel J. Stoneburner , Jun Shen , Adeayo O. Aja

Mar 9, 2016 - Detailed Wave Function Analysis for Multireference Methods: Implementation in the Molcas Program Package and Applications to Tetracene.

Dejan Plavšić, Milan Šoškić, Zorislav -Daković, Ivan Gutman, and Ante Graovac. Journal of Chemical Information and Computer Sciences 1997 37 (3), 529-534.

Aug 28, 2018 - In this work we discuss first applications of the local molecular orbital:molecular orbital (LMOMO) scheme on open-shell systems, focusing on ...

7 days ago - Articles ASAP · Current Issue · Submission & Review .... By continuing to use the site, you are accepting our use of cookies. Read the ACS ...

Dec 13, 2017 - degrees of freedom. The probably most successful approach, the multiconfiguration time-dependent Hartree method,1,2 finds a powerful basis while requiring the potential part of ... choosing the degrees of freedom of a subspace that bes

Aug 14, 2018 - Yongbeom Seo , Jiayu Leong , Jun Dong Park , Yu-Tong Hong , Sang-Hyon .... Join ACS Editors in Europe for the ACS Publications Forum: ...