CASSCF Calculations for Excited States of Large Molecules: Choosing when to use the RASSCF, ONIOM and MMVB Approximations

2007 ◽  
Author(s):  
Michael J. Bearpark ◽  
Francois Ogliaro ◽  
Thom Vreven ◽  
Martial Boggio-Pasqua ◽  
Michael J. Frisch ◽  
...  
Keyword(s):  
Excited States ◽  
Large Molecules

Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules

2005 ◽  
Vol 105 (11) ◽  
pp. 4009-4037 ◽  
Author(s):  
Andreas Dreuw ◽  
Martin Head-Gordon
Keyword(s):  
Ab Initio ◽  
Excited States ◽  
Ab Initio Methods ◽  
Large Molecules

Thermostable sites of palladium phthalocyanine in Shpol'skii matrices of mixed solvents

1984 ◽  
Vol 62 (11) ◽  
pp. 2264-2272 ◽  
Author(s):  
Wen-Hsiung Chen ◽  
Klaus E. Rieckhoff ◽  
Eva-Maria Voigt
Keyword(s):  
Excited States ◽  
Mixed Solvent ◽  
Mixed Solvents ◽  
Dipolar Interaction ◽  
Site Formation ◽  
Effective Mechanism ◽  
Large Molecules ◽  
Clear Guideline ◽  
Vibrational Features ◽  
Insight Into

A study was made of the effects of three different mixed solvent Shpol'skii matrices at 4.2 K on site formation and on vibronic progressions of palladium phthalocyanine. It is found that only a limited number of thermostable sites are formed and these sites are common to all three matrices, but vary in their statistical weights. However, in all solvents the statistical weights of the first few most important sites are similar, with the predominant site at least eight or nine times stronger than the next. As well, the vibrational features of both the ground state and the first excited states of a few of the most populated sites examined are practically the same for the different mixed solvents. The absence of any significant differences in site splitting implies the absence of any dipolar interaction effects on these splittings.The above findings provide a better insight into the interaction between phthalocyanine, intermediate solvent, and basic solvent (n-octane) in the three-component solutions and give a clear guideline for choosing convenient solvents and for using Shpol'skii matrices as a simple effective mechanism for producing quasi-line vibronic spectra of phthalocyanines and other related large molecules insoluble in the alkanes.

Vibrational relaxation in the excited states of large molecules

1975 ◽  
Vol 34 (1) ◽  
pp. 153-155 ◽  
Author(s):  
E.S. Medvedev ◽  
V.I. Osherov ◽  
V.M. Pschenichnikov
Keyword(s):  
Excited States ◽  
Vibrational Relaxation ◽  
Large Molecules

FIRST PRINCIPLES MOLECULAR DYNAMICS INVOLVING EXCITED STATES AND NONADIABATIC TRANSITIONS

2002 ◽  
Vol 01 (02) ◽  
pp. 319-349 ◽  
Author(s):  
NIKOS L. DOLTSINIS ◽  
DOMINIK MARX
Keyword(s):  
Molecular Dynamics ◽  
Excited States ◽  
First Principles ◽  
Electronic Structure Theory ◽  
Structure Theory ◽  
Condensed Phases ◽  
Nonadiabatic Dynamics ◽  
Large Molecules ◽  
Nonadiabatic Transitions ◽  
Molecular Dynamics Methods

Extensions of traditional molecular dynamics to excited electronic states and non-Born–Oppenheimer dynamics are reviewed focusing on applicability to chemical reactions of large molecules, possibly in condensed phases. The latter imposes restrictions on both the level of accuracy of the underlying electronic structure theory and the treatment of nonadiabaticity. This review, therefore, exclusively deals with ab initio "on the fly" molecular dynamics methods. For the same reason, mainly mixed quantum-classical approaches to nonadiabatic dynamics are considered.

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