Exponential transformation of molecular orbitals: A quadratically convergent SCF procedure. I. General formulation and application to closed‐shell ground states

1980 ◽  
Vol 72 (3) ◽  
pp. 1452-1462 ◽  
Author(s):  
J. Douady ◽  
Y. Ellinger ◽  
R. Subra ◽  
B. Levy
Keyword(s):  
Ground States ◽  
Closed Shell ◽  
Molecular Orbitals ◽  
Exponential Transformation

scholarly journals LOCALLY PROJECTED MOLECULAR ORBITAL THEORY FOR MOLECULAR INTERACTION WITH A HIGH-SPIN OPEN-SHELL MOLECULE

2006 ◽  
Vol 05 (04) ◽  
pp. 819-833 ◽  
Author(s):  
SUEHIRO IWATA
Keyword(s):  
Molecular Orbital ◽  
High Spin ◽  
Closed Shell ◽  
Open Shell ◽  
Coefficient Matrix ◽  
Molecular Orbitals ◽  
Orbital Method ◽  
Stationary Condition ◽  
Orbital Theory ◽  
Stationary Conditions

Locally projected molecular orbital method for molecular interactions is extended to a cluster consisting of a high-spin open-shell molecule and many closed-shell molecules. While deriving the equations, the Hartee–Fock–Roothaan equation without the orthonormal condition is obtained. The stationary conditions for molecular orbitals are expressed in a form of a generalized Brillouin condition. To obtain the molecular orbital coefficient matrix, which satisfies the stationary condition, a single Fock operator form is presented. For the locally projected molecular orbitals for the open-shell cluster, the working matrix representaion is given.

Exponential transformation of molecular orbitals

1994 ◽  
Vol 101 (5) ◽  
pp. 3862-3865 ◽  
Author(s):  
Jürg Hutter ◽  
Michele Parrinello ◽  
Stefan Vogel
Keyword(s):  
Molecular Orbitals ◽  
Exponential Transformation

Tuning Ground States of Bis(triarylamine) Dications: From a Closed-Shell Singlet to a Diradicaloid with an Excited Triplet State

2014 ◽  
Vol 126 (11) ◽  
pp. 2901-2905 ◽  
Author(s):  
Yuanting Su ◽  
Xingyong Wang ◽  
Xin Zheng ◽  
Zaichao Zhang ◽  
You Song ◽  
...  
Keyword(s):  
Triplet State ◽  
Ground States ◽  
Closed Shell ◽  
Excited Triplet State ◽  
Excited Triplet

Titelbild: Tuning Ground States of Bis(triarylamine) Dications: From a Closed-Shell Singlet to a Diradicaloid with an Excited Triplet State (Angew. Chem. 11/2014)

2014 ◽  
Vol 126 (11) ◽  
pp. 2819-2819
Author(s):  
Yuanting Su ◽  
Xingyong Wang ◽  
Xin Zheng ◽  
Zaichao Zhang ◽  
You Song ◽  
...  
Keyword(s):  
Triplet State ◽  
Ground States ◽  
Closed Shell ◽  
Excited Triplet State ◽  
Excited Triplet

EQUIVALENT ORBITALS AND THE SHAPES OF EXCITED SPECIES

1958 ◽  
Vol 36 (1) ◽  
pp. 24-30 ◽  
Author(s):  
J. W. Linnett
Keyword(s):  
Excited State ◽  
Ground States ◽  
Molecular Orbitals ◽  
Considerable Degree ◽  
Excited Species ◽  
Electron Distributions

The electron distributions in the ground states of C2H2, HCO, and NH2, and in one excited state of each species, have been considered by transforming the simple molecular orbitals into equivalent ones. In the light of these considerations, the shapes and dimensions of the above species in these states have been discussed. It is found that a considerable degree of understanding can be achieved though there is uncertainty in the interpretation in some cases.

scholarly journals Photoionisation of Unusual States of Matter: Atomic Ions, Excited States and Open-shell Atoms

1986 ◽  
Vol 39 (5) ◽  
pp. 799
Author(s):  
Steven T Manson ◽  
Samir K Bhattacharya
Keyword(s):  
Excited States ◽  
Periodic Table ◽  
Ground States ◽  
Closed Shell ◽  
Open Shell ◽  
Atomic Ions

Our understanding of the photoionisation of ground states of closed-shell atoms is fairly good. The situation is otherwise for open-shell atoms and for ions and excited states throughout the periodic table. Nevertheless, a number of interesting effects have been predicted theoretically in these unusual states of matter. In this paper, some of these predictions, not yet tested by experiment, shall be discussed, along with their implications.

scholarly journals Generalized Single Excitation Configuration Interaction: An Investigation into the Impact of the Inclusion of Non-Orthogonality on the Calculation of Core-Excited States

2019 ◽  
Author(s):  
Katherine J. Oosterbaan ◽  
Alec F. White ◽  
Diptarka Hait ◽  
Martin Head-Gordon
Keyword(s):  
Excited States ◽  
Configuration Interaction ◽  
Ground States ◽  
Closed Shell ◽  
Open Shell ◽  
Spatial Symmetry ◽  
Exchange Approximation ◽  
Novel Method ◽  
The Impact

<div>In this paper, we investigate different non-orthogonal generalizations of the configuration interaction with single substitutions (CIS) method for the calculation of core-excited states. Fully non-orthogonal CIS (NOCIS) has been described previously for singlets and doublets and this paper reports the extension to triplet molecules. In addition to NOCIS, we present a novel method, 1C-NOCIS(1C-NOCIS), for open-shell molecules which is intermediate between NOCIS and the static exchange approximation (STEX). We explore this hierarchy of spin-pure methods for singlet, doublet, and triplet molecules and conclude that, while NOCIS provides the best results and preserves the spatial symmetry of the wavefunction, 1C-NOCIS retains much of the accuracy of NOCIS at a dramatically reduced cost. For molecules with closed-shell ground states, STEX and 1C-NOCIS are identical.</div>

scholarly journals Ground states of medium-heavy doubly-closed-shell nuclei in correlated-basis function theory

2006 ◽  
Vol 73 (5) ◽  
Author(s):  
C. Bisconti ◽  
F. Arias de Saavedra ◽  
G. Co' ◽  
A. Fabrocini
Keyword(s):  
Basis Function ◽  
Function Theory ◽  
Ground States ◽  
Closed Shell ◽  
Closed Shell Nuclei
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