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'Math - quot' valueabatement in atmospheric chemistry
ab initio calculations
Ab initio calculations are quantum chemical calculations using exact equations with no approximations which involve the whole electronic population of the molecule.
Source:
PAC, 1997, 69, 1137 (Glossary of terms used in computational drug design (IUPAC Recommendations 1997)) on page 1139
This definition has been superseded.
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Cite as: IUPAC Compendium of Chemical Terminology, Electronic version, http://goldbook.iupac.org/AT06946.html.
Transformed and rewritten from PDF version (entry http://www.iupac.org/goldbook/AT06946.pdf)
by: Miloslav Nic, Jiri Jirat, Bedrich Kosata, ICT Prague, Czech Republic
Version for print | History of this term
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