A systematic theoretical study of the harmonic vibrational frequencies for polyatomic molecules: The single, double, and perturbative triple excitation coupled‐cluster [CCSD(T)] method

1993 ◽  
Vol 98 (2) ◽  
pp. 1336-1344 ◽  
Author(s):  
J. Russell Thomas ◽  
Bradley J. DeLeeuw ◽  
George Vacek ◽  
Henry F. Schaefer
Keyword(s):  
Theoretical Study ◽  
Vibrational Frequencies ◽  
Polyatomic Molecules ◽  
Coupled Cluster ◽  
Triple Excitation

A systematic theoretical study of harmonic vibrational frequencies: The single and double excitation coupled cluster (CCSD) method

1988 ◽  
Vol 89 (1) ◽  
pp. 360-366 ◽  
Author(s):  
Brent H. Besler ◽  
Gustavo E. Scuseria ◽  
Andrew C. Scheiner ◽  
Henry F. Schaefer
Keyword(s):  
Theoretical Study ◽  
Vibrational Frequencies ◽  
Coupled Cluster ◽  
Double Excitation ◽  
Ccsd Method

The Way of Obtain C3H4O+ Fragments Laser-Induced by Cycloheptanone Ion Excited State

2014 ◽  
Vol 887-888 ◽  
pp. 931-934
Author(s):  
Hong Bin Chen ◽  
Ying Zhu ◽  
Jie Wu
Keyword(s):  
Excited State ◽  
Configuration Interaction ◽  
Theoretical Study ◽  
Vibrational Frequencies ◽  
State Structure ◽  
The Way

Our theoretical study aims to the way of obtain C3H4O+ fragments laser-induced by Cycloheptanone ion (C7H12O+ ) excited state and gives out a result with proved and directed significance for the corresponding experiments. Using the CIS（Configuration Interaction with Single Substitute） method, calculated Cycloheptanone ion excited state structure and vibrational frequencies.

Theoretical Study of Internal Vibrational Relaxation and Energy Transport in Polyatomic Molecules

2013 ◽  
Vol 117 (2) ◽  
pp. 315-323 ◽  
Author(s):  
Sarah L. Tesar ◽  
Valeriy M. Kasyanenko ◽  
Igor V. Rubtsov ◽  
Grigory I. Rubtsov ◽  
Alexander L. Burin
Keyword(s):  
Vibrational Relaxation ◽  
Energy Transport ◽  
Theoretical Study ◽  
Polyatomic Molecules

Approximating Coupled Cluster Level Vibrational Frequencies with Composite Methods

2006 ◽  
Vol 110 (8) ◽  
pp. 2796-2800 ◽  
Author(s):  
Yanping Fan ◽  
Junming Ho ◽  
Ryan P. A. Bettens
Keyword(s):  
Vibrational Frequencies ◽  
Coupled Cluster ◽  
Composite Methods ◽  
Cluster Level
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