Fragment : a collection of scripts to obtain magnetic exchange, electron transfer and orbital energy on polyoxometalates
Author
Source
Issue
Vol. 5, Issue 4 (31 Dec. 2010), pp.363-370, 8 p.
Publisher
Yarmouk University Deanship of Research and Graduate Studies
Publication Date
2010-12-31
Country of Publication
Jordan
No. of Pages
8
Main Subjects
Topics
Abstract EN
A new computer program called FRAGMENT has been designed to help MOLCAS users in the task of preparing the input files for spectroscopic calculations on embedded fragments of magnetic molecules.
FRAGMENT is built as a collection of bash shell scripts (FRAGMENTador and FRAGMENTazor) and can execute the following operations: (a) read atomic coordinate files of complex molecules and largely automate the preparation of a large variety of molecular fragments; (b) perform Bond Valence Sum calculations, (c) prepare POV-Ray files for ray tracing representations of said fragments and (d) extract all in-fragment angles and distances of possible magneto structural meaning; (e) manage different programs (Seward, scf, rasscf) of the MOLCAS chain, including (f) preparing the input for the Seward program, (g) checking the convergence of scf and rasscf programs, (h) automatically preparing inputs with different spin multiplicity for calculating magnetic exchange, electron transfer and orbital energy differences and (i) calculate said parameters from the results.
FRAGMENT has already been applied for the investigation of a mixed-valence polyoxometalate with interest in molecular magnetism and quantum computing.
American Psychological Association (APA)
al-Damin, Murad A.. 2010. Fragment : a collection of scripts to obtain magnetic exchange, electron transfer and orbital energy on polyoxometalates. Jordan Journal of Chemistry،Vol. 5, no. 4, pp.363-370.
https://search.emarefa.net/detail/BIM-266358
Modern Language Association (MLA)
al-Damin, Murad A.. Fragment : a collection of scripts to obtain magnetic exchange, electron transfer and orbital energy on polyoxometalates. Jordan Journal of Chemistry Vol. 5, no. 4 (Dec. 2010), pp.363-370.
https://search.emarefa.net/detail/BIM-266358
American Medical Association (AMA)
al-Damin, Murad A.. Fragment : a collection of scripts to obtain magnetic exchange, electron transfer and orbital energy on polyoxometalates. Jordan Journal of Chemistry. 2010. Vol. 5, no. 4, pp.363-370.
https://search.emarefa.net/detail/BIM-266358
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references : p. 369-370
Record ID
BIM-266358