Implementation of the iterative triples model CC3 for excitation energies using pair natural orbitals and Laplace transformation techniques

2020 ◽  
Vol 153 (3) ◽  
pp. 034109
Author(s):  
Marius S. Frank ◽  
Gunnar Schmitz ◽  
Christof Hättig
Keyword(s):  
Laplace Transformation ◽  
Excitation Energies ◽  
Transformation Techniques ◽  
Natural Orbitals

scholarly journals A test of composite natural orbitals for benzene

1992 ◽  
Vol 70 (2) ◽  
pp. 532-536 ◽  
Author(s):  
Yuichi Yamamoto ◽  
Takeshi Noro ◽  
Kimio Ohno
Keyword(s):  
Excited State ◽  
Configuration Interaction ◽  
Benzene Molecule ◽  
Natural Orbital ◽  
Excitation Energies ◽  
Natural Orbitals ◽  
Experimental Values ◽  
Ci Calculations ◽  
Good Agreement

Approximate natural orbitals (NO's) of a larger system can be constructed from the NO's of smaller fragment systems. These orbitals, called composite NO's (CNO's) are expected to be useful in configuration interaction (CI) calculations. The effectiveness of these NO's is shown for the benzene molecule. This molecule is considered a combination of three ethylenes. The CI calculations were carried out for the S1 – S3 and T1 – T3 states. We take into account single and double excitations from σ and π electrons in the CI calculations. The calculated excitation energies are in good agreement with the experimental values Keywords: benzene, π–π* excited state, composite natural orbital, ionic and covalent, SDCI.

Composite natural orbitals for configuration interaction method

1988 ◽  
Vol 53 (10) ◽  
pp. 2266-2278 ◽  
Author(s):  
Yuichi Yamamoto ◽  
Takeshi Noro ◽  
Kimio Ohno
Keyword(s):  
Configuration Interaction ◽  
Ground States ◽  
New Method ◽  
Entire System ◽  
Interaction Method ◽  
Configuration Interaction Method ◽  
Excitation Energies ◽  
Natural Orbitals ◽  
Double Excitation ◽  
Ci Calculations

A new method of constructing approximate natural orbitals (NO's) is proposed. A system can usually be regarded as consisting of fragments. The approximate NO's of the entire system are constructed from the NO's of fragments in their ground states. These orbitals are expected to be useful in configuration interaction (CI) calculations of a large system where orbital truncation is necessary. The usefulness of these approximate NO's, which are called composite NO's (CNO's), is demonstrated on C4H6. This molecule may be regarded as a combination of two fragments i.e., C2H4's. Excitation energies calculated by single and double excitation CI with the truncated CNO's (14σ, 7π correlating orbitals) agree reasonably well with those calculated with a full orbital set (37σ, 12π correlating orbitals), while the truncated SCFMO's of the same size give disastrous excitation energies.

Transient Response of an Infinite Elastic Medium Containing a Spherical Cavity Subjected to Torsion

1999 ◽  
Vol 67 (2) ◽  
pp. 282-287 ◽  
Author(s):  
U. Zakout ◽  
Z. Akkas ◽  
G. E. Tupholme
Keyword(s):  
Elastic Medium ◽  
Transient Response ◽  
Spherical Cavity ◽  
Laplace Transformation ◽  
Closed Form Solution ◽  
Form Solution ◽  
Shear Stresses ◽  
Surface Loading ◽  
Transformation Techniques ◽  
Isotropic Elastic Medium

An exact closed-form solution is obtained for the transient response of an infinite isotropic elastic medium containing a spherical cavity subjected to torsional surface loading using the residual variable method. The main advantage of the present approach is that it eliminates the computational problems arising in the existing methods which are primarily based on Fourier or Laplace transformation techniques. Extensive numerical results for the circumferential displacements and shear stresses at various locations are presented graphically for Heaviside loadings. [S0021-8936(00)01102-8]

VISCO-ELASTIC AND PLASTIC SINGULAR BEHAVIORS OF AN INTERFACE CORNER IN ELECTRONIC PACKAGES

2008 ◽  
Vol 22 (31n32) ◽  
pp. 6265-6270
Author(s):  
JIN-QUAN XU ◽  
HUIMIAO ZHENG ◽  
HONGLAI ZHU
Keyword(s):  
Numerical Analysis ◽  
Laplace Transformation ◽  
Time Dependent ◽  
Stress And Strain ◽  
Electronic Packages ◽  
Singular Behavior ◽  
Transformation Techniques ◽  
Electronic Package ◽  
Life Evaluation ◽  
Analogue Method

Failure of an electronic package generally initiates from the interface corners, due to the stress and strain singular behaviors near the corners. Since the solder materials are viscous elastic and even maybe viscous plastic, the singular behavior near the solder joint corner is thereby time-dependent, and is quite different from that of an elastic one. It is necessary to clarify such a singular behavior for the strength and life evaluation of an electronic package. This paper firstly has deduced the approximated viscous elastic singular fields theoretically based on the principle of correspondence and the Laplace transformation techniques, and secondly has investigated the viscous plastic singular behavior of an elastic-plastic interface corner by the analogue method; finally the numerical analysis of an electronic package has been carried out to show the details of the singular behaviors.

Energy Levels and Electromagnetic Transition of 90-94mo Nuclei Using Ibm-1

2020 ◽  
pp. 149-152
Keyword(s):  
Experimental Data ◽  
Transition Probability ◽  
Energy Levels ◽  
Dynamical Symmetry ◽  
Interacting Boson Model ◽  
Excitation Energies ◽  
Electromagnetic Transition ◽  
Boson Model ◽  
Energy States ◽  
Good Agreement

The energy states for the J , b , ɤ bands and electromagnetic transitions B (E2) values for even – even molybdenum 90 – 94 Mo nuclei are calculated in the present work of "the interacting boson model (IBM-1)" . The parameters of the equation of IBM-1 Hamiltonian are determined which yield the best excellent suit the experimental energy states . The positive parity of energy states are obtained by using IBS1. for program for even 90 – 94 Mo isotopes with bosons number 5 , 4 and 5 respectively. The" reduced transition probability B(E2)" of these neuclei are calculated and compared with the experimental data . The ratio of the excitation energies of the 41+ to 21+ states ( R4/2) are also calculated . The calculated and experimental (R4/2) values showed that the 90 – 94 Mo nuclei have the vibrational dynamical symmetry U(5). Good agreement was found from comparison between the calculated energy states and electric quadruple probabilities B(E2) transition of the 90–94Mo isotopes with the experimental data .

Addicted to Christ

2018 ◽  
Author(s):  
Helena Hansen
Keyword(s):  
Cultural Anthropology ◽  
Domestic Space ◽  
Spiritual Power ◽  
Transformation Techniques ◽  
Industrial Culture ◽  
Depth Analysis ◽  
Alternative Masculinities ◽  
Street Corner ◽  
Post Industrial ◽  
The U.S

How are spiritual power and self-transformation cultivated in street ministries? This book provides an in-depth analysis of Pentecostal ministries in Puerto Rico that were founded and run by self-identified “ex-addicts,” ministries that are also widespread in poor Black and Latino neighborhoods in the U.S. mainland. The book melds cultural anthropology and psychiatry. Through the stories of ministry converts, the book examines key elements of Pentecostalism: mysticism, ascetic practice, and the idea of other-worldliness. It then reconstructs the ministries' strategies of spiritual victory over addiction: transformation techniques to build spiritual strength and authority through pain and discipline; cultivation of alternative masculinities based on male converts' reclamation of domestic space; and radical rupture from a post-industrial “culture of disposability.” By contrasting the ministries' logic of addiction with that of biomedicine, the book rethinks roads to recovery, discovering unexpected convergences with biomedicine while revealing the allure of street corner ministries.

Conservative solute transport with periodic velocity and sinusoidal source concentration in semi-infinite porous media: An analytical solution

2014 ◽  
Vol 6 (1) ◽  
pp. 1024-1031
Author(s):  
R R Yadav ◽  
Gulrana Gulrana ◽  
Dilip Kumar Jaiswal
Keyword(s):  
Porous Medium ◽  
Porous Media ◽  
Laplace Transformation ◽  
Seepage Velocity ◽  
Transformation Technique ◽  
Numerical Examples ◽  
One Dimensional ◽  
Porous Domain ◽  
Conservative Solute Transport ◽  
Source Concentration

The present paper has been focused mainly towards understanding of the various parameters affecting the transport of conservative solutes in horizontally semi-infinite porous media. A model is presented for simulating one-dimensional transport of solute considering the porous medium to be homogeneous, isotropic and adsorbing nature under the influence of periodic seepage velocity. Initially the porous domain is not solute free. The solute is initially introduced from a sinusoidal point source. The transport equation is solved analytically by using Laplace Transformation Technique. Alternate as an illustration; solutions for the present problem are illustrated by numerical examples and graphs.

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