A vibrational circular dichroism implementation within a Slater-type-orbital based density functional framework and its application to hexa- and hepta-helicenes
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چکیده
منابع مشابه
A vibrational circular dichroism implementation within a Slater-type-orbital based density functional framework and its application to hexa- and hepta-helicenes
Wedescribe the implementation of the rotational strengths for vibrational circular dichroism (VCD) in theSlater-typeorbital basedAmsterdamDensity Functional (ADF)package.We show that our implementation, which makes use of analytical derivative techniques and London atomic orbitals, yields origin independent rotational strengths. The basis set dependence in the particular case of Slater-type bas...
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ژورنال
عنوان ژورنال: Theoretical Chemistry Accounts
سال: 2007
ISSN: 1432-881X,1432-2234
DOI: 10.1007/s00214-006-0234-x