We present the development of the multistate multireference second-order perturbation theory (CASPT2) with multiroot references, which are described using the density matrix renormalization group (DMRG) method to handle a large active space. The multistate first-order wave functions are expanded into the internally contracted (IC) basis of the single-state single-reference (SS-SR) scheme ...
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Deborah L. Casher, Lukáš Kobr, and Josef Michl . Electronic and Vibrational Transition Moment Directions in 7-Dimethylamino-3-methyl-N-methyl-d3-4-phenylethynylcarbostyril. The Journal of Physical Chemistry A 2011, 115 (41), 11167-11178. DOI: 10.1021/jp2031253.
Brand, , Bucket Width, 18" Rated Capacity, 210 Cubic Yards, Weight, Lbs 425, Tip Radius, inch(mm) 40 inches(1020 mm) Pin Diameter(stick + h-link) inch(mm) 1 7/8 inches(50 mm) Ear Spacing, inch(mm) 7 7/8 inches(200 mm) Pin Centers, inch(mm) 11 1/2 inches(310 mm) Pin Length, inch(mm) 11 3/4 inches(297 mm) Number of teeth 3 Top Pin ...
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The algebraic form of the perimeter model for nonaromatic cyclic π-electron systems developed in parts 1−4 of this series is used to analyze the previously reported magnetic circular dichroism (MCD) of biphenylene (1) and its aza analogues, to classify its excited states, and to relate them to those of other nonaromatic cyclic π systems. The observed MCD signs are interpreted in terms of ...
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