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Orbital optimisation in single open‐shell configurations: A sequential unconstrained minimisation technique
Author(s) -
Mukherjee Debashis
Publication year - 1975
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560090602
Subject(s) - open shell , minimisation (clinical trials) , atomic orbital , singlet state , simple (philosophy) , computational chemistry , algorithm , chemistry , computer science , mathematics , physics , quantum mechanics , electron , philosophy , statistics , epistemology , excited state
A simple algorithm for optimising the orbitals for single open‐shell configurations which utilises a sequential unconstrained minimisation technique (SUMT) suggested by Morrison is presented in this paper. As numerical illustrations, the orbitals of the lowest π – π* singlet and triplet ( M s = 0) states of three conjugated hydrocarbons are optimised by the algorithm. The advantages of using the SUMT method are also emphasised.