Intermolecular bond lengths: extrapolation to the basis set limit on uncorrected and BSSE‐corrected potential energy hypersurfaces
نویسندگان
چکیده
منابع مشابه
Intermolecular bond lengths: extrapolation to the basis set limit on uncorrected and BSSE-corrected potential energy hypersurfaces
Geometry optimizations were carried out for the (HF)2, (H2O)2, and HF–H2O intermolecular complexes using the MP2/aug-cc-pVXZ {X = 2, 3, 4, and 5} theoretical models on both the uncorrected and counterpoise (CP) corrected potential energy hypersurfaces (PES). Our results and the available literature data clearly show that extrapolation of intermolecular distances to the complete basis set (CBS) ...
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ژورنال
عنوان ژورنال: Journal of Computational Chemistry
سال: 2001
ISSN: 0192-8651,1096-987X
DOI: 10.1002/1096-987x(20010130)22:2<196::aid-jcc7>3.3.co;2-p