Abstract
The capability of X-ray constrained wavefunction (XCW) fitting to introduce relativistic effects into a non-relativistic wavefunction is tested. It is quantified how much of the reference relativistic effects can be absorbed in the non-relativistic XCW calculation when fitted against relativistic structure factors of a model HgH2 molecule. Scaling of the structure-factor sets to improve the agreement statistics is found to introduce a significant systematic error into the XCW fitting of relativistic effects.
Funder
Agentúra na Podporu Výskumu a Vývoja
Vedecká Grantová Agentúra MŠVVaŠ SR a SAV
HPC center at STU
Ministerstvo školstva, vedy, výskumu a športu Slovenskej republiky
Publisher
International Union of Crystallography (IUCr)
Subject
Inorganic Chemistry,Physical and Theoretical Chemistry,Condensed Matter Physics,General Materials Science,Biochemistry,Structural Biology
Cited by
7 articles.
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