Complete vs Restricted Active Space Perturbation Theory Calculation of the Cr2 Potential Energy Surface

2011 ◽  
Vol 7 (6) ◽  
pp. 1640-1646 ◽  
Author(s):  
Fernando Ruipérez ◽  
Francesco Aquilante ◽  
Jesus M. Ugalde ◽  
Ivan Infante
Keyword(s):  
Perturbation Theory ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Active Space ◽  
Theory Calculation

Symmetry‐adapted perturbation theory calculation of the Ar–H2 intermolecular potential energy surface

1993 ◽  
Vol 98 (2) ◽  
pp. 1279-1292 ◽  
Author(s):  
Hayes L. Williams ◽  
Krzysztof Szalewicz ◽  
Bogumil Jeziorski ◽  
Robert Moszynski ◽  
Stanislaw Rybak
Keyword(s):  
Perturbation Theory ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Intermolecular Potential ◽  
Theory Calculation

Symmetry‐adapted perturbation theory calculation of the He–HF intermolecular potential energy surface

1994 ◽  
Vol 101 (4) ◽  
pp. 2811-2824 ◽  
Author(s):  
Robert Moszynski ◽  
Paul E. S. Wormer ◽  
Bogumil Jeziorski ◽  
Ad van der Avoird
Keyword(s):  
Perturbation Theory ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Intermolecular Potential ◽  
Theory Calculation

scholarly journals A DFT and multi-configurational perturbation theory study on O2 binding to a model heme compound via the spin-change barrier

2016 ◽  
Vol 18 (27) ◽  
pp. 18137-18144 ◽  
Author(s):  
Y. Kitagawa ◽  
Y. Chen ◽  
N. Nakatani ◽  
A. Nakayama ◽  
J. Hasegawa
Keyword(s):  
Perturbation Theory ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Vibration Mode ◽  
Minimum Energy ◽  
Intersystem Crossing ◽  
Crossing Point ◽  
O2 Binding

Potential energy surface of the O2 binding to a model heme compound via minimum energy intersystem crossing point (MEISCP) was investigated with DFT and MS-CASPT2. The porphyrin's symmetric shrinking vibration mode contributes to reach the MESICP from the T1 minimum.

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