Direct inversion in the iterative subspace (DIIS) optimization of open‐shell, excited‐state, and small multiconfiguration SCF wave functions

1986 ◽  
Vol 84 (10) ◽  
pp. 5728-5734 ◽  
Author(s):  
Tracy P. Hamilton ◽  
Peter Pulay
Keyword(s):  
Excited State ◽  
Open Shell ◽  
Wave Functions ◽  
Direct Inversion

About the Calculation of Electronic Transitions in the Original CNDO/2 Treatment

1973 ◽  
Vol 28 (2) ◽  
pp. 280-283 ◽  
Author(s):  
Gloria Finkelstein ◽  
Myriam Segre de Giambiagi ◽  
Mario Giambiagi
Keyword(s):  
Excited State ◽  
Electronic Transition ◽  
Energy Levels ◽  
Open Shell ◽  
Wave Functions ◽  
Electronic Transitions ◽  
Virtual Orbital ◽  
Orbital Approximation

The original CNDO/2 method is adapted to the open shell case in order to calculate the first singlettriplet electronic transition. The molecular wave functions are optimized, minimizing the fundamental and excited state energies. Some linear hydrocarbons and monocyclic azines are calculated. The results are improved compared with those obtained by means of the virtual orbital approximation. The modifications in the energy levels are discussed.

Short-range DFT energy correction to multiconfigurational wave functions for open-shell systems

2021 ◽  
Vol 154 (12) ◽  
pp. 124116
Author(s):  
José Aarón Rodríguez-Jiménez ◽  
Abel Carreras ◽  
David Casanova
Keyword(s):  
Short Range ◽  
Open Shell ◽  
Wave Functions ◽  
Energy Correction

scholarly journals Studying the x- ray atomic Scattering form Factor and Nuclear Magnetic Shielding Constant for Be atom in its Excited state (1s2 2s 3s) and the Be - like ions

2015 ◽  
Vol 12 (1) ◽  
pp. 204-209
Author(s):  
Baghdad Science Journal
Keyword(s):  
Form Factor ◽  
Excited State ◽  
Computer Software ◽  
Wave Functions ◽  
Magnetic Shielding ◽  
Electron Systems ◽  
X Ray ◽  
Hartree Fock ◽  
Atomic Scattering ◽  
Nuclear Magnetic

The division partitioning technique has been used to analyze the four electron systems into six-pairs electronic wave functions for ( for the Beryllium atom in its excited state (1s2 2s 3s ) and like ions ( B+1 ,C+2 ) using Hartree-Fock wave functions . The aim of this work is to study atomic scattering form factor f(s) for and nuclear magnetic shielding constant. The results are obtained numerically by using the computer software (Mathcad).

Calculation of the energy levels and charge radius of 24Mg and 32S isotopes in the cluster model

2020 ◽  
Vol 98 (2) ◽  
pp. 148-152
Author(s):  
Sahar Aslanzadeh ◽  
Mohammad Reza Shojaei ◽  
Ali Asghar Mowlavi
Keyword(s):  
Experimental Data ◽  
Excited State ◽  
Cluster Model ◽  
Yukawa Potential ◽  
Energy Levels ◽  
Alpha Particles ◽  
Wave Functions ◽  
S Isotopes ◽  
Klein Gordon ◽  
Nu Method

In this work, the 24Mg and 32S isotopes are considered in the cluster model by solving the Schrödinger and Klein–Gordon equations using the Nikiforov–Uvarov (NU) method. The configuration of the alpha particles for the second excited state for 24Mg isotope is 12C + 12C. A local potential is used for these two equations that is compatible to the modified Hulthen plus quadratic Yukawa potential. By substituting this potential in the Schrödinger and Klein–Gordon equations, the energy levels and wave functions are obtained. The calculated results from the Schrödinger and Klein–Gordon equations, i.e., nonrelativity and relativity, respectively, are close to the results from experimental data.

Quantum Chemistry on Quantum Computers: A Polynomial-Time Quantum Algorithm for Constructing the Wave Functions of Open-Shell Molecules

2016 ◽  
Vol 120 (32) ◽  
pp. 6459-6466 ◽  
Author(s):  
Kenji Sugisaki ◽  
Satoru Yamamoto ◽  
Shigeaki Nakazawa ◽  
Kazuo Toyota ◽  
Kazunobu Sato ◽  
...  
Keyword(s):  
Quantum Chemistry ◽  
Polynomial Time ◽  
Quantum Algorithm ◽  
Open Shell ◽  
Wave Functions ◽  
Quantum Computers ◽  
Time Quantum
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