Q- Chem
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High Quality Content by WIKIPEDIA articles! Q-Chem is an ab initio computational chemistry software program. Q-Chem can perform a number of general quantum chemistry calculations, including Hartree-Fock, density functional theory (DFT), coupled cluster (CC), configuration interaction (for single electron excitations -- CIS) and other advanced electronic structure methods. Ab initio quantum chemistry methods are computational chemistry methods based on quantum chemistry. The term ab initio indicates that the calculation is from first principles and that no empirical data is used. Robert Parr claims in an interview that the term was first used in a letter to him by David Craig and was put into the manuscript of their paper on the excited states of benzene published in 1950.
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GarantieWeitere Informationen
- Allgemeine Informationen
- GTIN 09786131053108
- Editor Lambert M. Surhone, Miriam T. Timpledon, Susan F. Marseken
- EAN 9786131053108
- Format Fachbuch
- Titel Q- Chem
- Herausgeber Betascript Publishing
- Anzahl Seiten 64
- Genre Informatik
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