Kramers' unrestricted Hartree-Fock and second-order M�ller-Plesset perturbation methods using relativistic effective core potentials with spin-orbit operators: Test calculations for HI and CH3I

1998 ◽  
Vol 66 (1) ◽  
pp. 91-98 ◽  
Author(s):  
Yong Suk Kim ◽  
Sang Yeon Lee ◽  
Won Seok Oh ◽  
Bo Hyun Park ◽  
Young Kyu Han ◽  
...  
Keyword(s):  
Perturbation Methods ◽  
Second Order ◽  
Spin Orbit ◽  
Hartree Fock ◽  
Effective Core Potentials

scholarly journals Quanty4RIXS: a program for crystal field multiplet calculations of RIXS and RIXS–MCD spectra usingQuanty

2018 ◽  
Vol 25 (3) ◽  
pp. 899-905 ◽  
Author(s):  
Patric Zimmermann ◽  
Robert J. Green ◽  
Maurits W. Haverkort ◽  
Frank M. F. de Groot
Keyword(s):  
Transition Metal ◽  
Metal Ions ◽  
Crystal Field ◽  
Transition Metal Ions ◽  
Quantum Mechanical ◽  
Spin Orbit ◽  
Hartree Fock ◽  
Spin Orbit Interactions

Some initial instructions for theQuanty4RIXSprogram written in MATLAB®are provided. The program assists in the calculation of 1s 2p RIXS and 1s 2p RIXS–MCD spectra usingQuanty. Furthermore, 1s XAS and 2p 3d RIXS calculations in different symmetries can also be performed. It includes the Hartree–Fock values for the Slater integrals and spin–orbit interactions for several 3dtransition metal ions that are required to create the .lua scripts containing all necessary parameters and quantum mechanical definitions for the calculations. The program can be used free of charge and is designed to allow for further adjustments of the scripts.

Improving efficiency of semi‐direct møller–plesset second‐order perturbation methods through oversubscription on multiple nodes

2019 ◽  
Vol 40 (24) ◽  
pp. 2146-2157 ◽  
Author(s):  
Ellie L. Fought ◽  
Vaibhav Sundriyal ◽  
Masha Sosonkina ◽  
Theresa L. Windus
Keyword(s):  
Perturbation Methods ◽  
Second Order ◽  
Order Perturbation ◽  
Moller Plesset
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