Performance of Block Correlated Coupled Cluster Method with the CASSCF Reference Function for the Prediction of Activation Barriers, Spectroscopic Constants in Diatomic Molecules, and Singlet−Triplet Gaps in Diradicals

Jun Shen; Tao Fang; Shuhua Li; Yuansheng Jiang

doi:10.1021/jp807183m

Performance of Block Correlated Coupled Cluster Method with the CASSCF Reference Function for the Prediction of Activation Barriers, Spectroscopic Constants in Diatomic Molecules, and Singlet−Triplet Gaps in Diradicals

The Journal of Physical Chemistry A ◽

10.1021/jp807183m ◽

2008 ◽

Vol 112 (48) ◽

pp. 12518-12525 ◽

Cited By ~ 21

Author(s):

Jun Shen ◽

Tao Fang ◽

Shuhua Li ◽

Yuansheng Jiang

Keyword(s):

Diatomic Molecules ◽

Cluster Method ◽

Spectroscopic Constants ◽

Coupled Cluster ◽

Coupled Cluster Method ◽

Activation Barriers ◽

Reference Function

Download Full-text

Spectroscopic constants and potential energy functions of OCCl+, ONP, ONS+, ArCN+, OCS, and NCCl using the coupled cluster method

The Journal of Chemical Physics ◽

10.1063/1.474872 ◽

1997 ◽

Vol 107 (13) ◽

pp. 5094-5102 ◽

Cited By ~ 18

Author(s):

Youngshang Pak ◽

R. Claude Woods

Keyword(s):

Potential Energy ◽

Cluster Method ◽

Spectroscopic Constants ◽

Coupled Cluster ◽

Coupled Cluster Method ◽

Energy Functions ◽

Potential Energy Functions

Download Full-text

Block correlated coupled cluster method with a complete-active-space self-consistent-field reference function: The implementation for low-lying excited states

The Journal of Chemical Physics ◽

10.1063/1.3043728 ◽

2008 ◽

Vol 129 (23) ◽

pp. 234106 ◽

Cited By ~ 14

Author(s):

Tao Fang ◽

Jun Shen ◽

Shuhua Li

Keyword(s):

Excited States ◽

Cluster Method ◽

Coupled Cluster ◽

Coupled Cluster Method ◽

Reference Function ◽

Complete Active Space ◽

Active Space ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

Download Full-text

Performance of Block Correlated Coupled Cluster Method with the CASSCF Reference Function for Carbon–Carbon Bond Breaking in Hydrocarbons

Advances in the Theory of Atomic and Molecular Systems - Progress in Theoretical Chemistry and Physics ◽

10.1007/978-90-481-2596-8_11 ◽

2009 ◽

pp. 241-255

Author(s):

Jun Shen ◽

Tao Fang ◽

Shuhua Li

Keyword(s):

Cluster Method ◽

Coupled Cluster ◽

Bond Breaking ◽

Coupled Cluster Method ◽

Carbon Bond ◽

Reference Function ◽

Carbon Carbon Bond

Download Full-text

Block correlated coupled cluster method with a complete-active-space self-consistent-field reference function: The formula for general active spaces and its applications for multibond breaking systems

The Journal of Chemical Physics ◽

10.1063/1.2939014 ◽

2008 ◽

Vol 128 (22) ◽

pp. 224107 ◽

Cited By ~ 38

Author(s):

Tao Fang ◽

Jun Shen ◽

Shuhua Li

Keyword(s):

Cluster Method ◽

Coupled Cluster ◽

Coupled Cluster Method ◽

Reference Function ◽

Complete Active Space ◽

Active Space ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

Download Full-text

Coupled-cluster method for the electronic structure and spectroscopic constants in halohydride cations with spin–orbit coupling

Chemical Physics Letters ◽

10.1016/j.cplett.2021.138590 ◽

2021 ◽

Vol 773 ◽

pp. 138590

Author(s):

Zhanli Cao ◽

Xiaojun Zhou ◽

Yunguang Zhang ◽

JianXia Qi

Keyword(s):

Electronic Structure ◽

Orbit Coupling ◽

Cluster Method ◽

Spectroscopic Constants ◽

Coupled Cluster ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Coupled Cluster Method

Download Full-text

The equilibrium geometry and spectroscopic constants of cyanogen calculated by the single, double, and perturbative triple excitation coupled‐cluster method

The Journal of Chemical Physics ◽

10.1063/1.465884 ◽

1993 ◽

Vol 99 (8) ◽

pp. 6217-6218 ◽

Cited By ~ 25

Author(s):

Peter Botschwina

Keyword(s):

Cluster Method ◽

Spectroscopic Constants ◽

Coupled Cluster ◽

Equilibrium Geometry ◽

Coupled Cluster Method ◽

Triple Excitation

Download Full-text

An assessment for the full coupled cluster method including all single, double, and triple excitations: The diatomic molecules LiH, Li2, BH, LiF, C2, BeO, CN+, BF, NO+, and F2

The Journal of Chemical Physics ◽

10.1063/1.458407 ◽

1990 ◽

Vol 92 (1) ◽

pp. 568-573 ◽

Cited By ~ 51

Author(s):

Gustavo E. Scuseria ◽

Tracy P. Hamilton ◽

Henry F. Schaefer

Keyword(s):

Diatomic Molecules ◽

Cluster Method ◽

Coupled Cluster ◽

Coupled Cluster Method

Download Full-text

The relativistic four-component coupled cluster method for molecules: spectroscopic constants of SnH4

Chemical Physics Letters ◽

10.1016/0009-2614(95)01322-9 ◽

1996 ◽

Vol 248 (5-6) ◽

pp. 405-408 ◽

Cited By ~ 27

Author(s):

Ephraim Eliav ◽

Uzi Kaldor

Keyword(s):

Cluster Method ◽

Spectroscopic Constants ◽

Coupled Cluster ◽

Coupled Cluster Method

Download Full-text

The relativistic coupled-cluster method: transition energies of bismuth and eka-bismuth

Molecular Physics ◽

10.1080/00268979809482306 ◽

1998 ◽

Vol 94 (1) ◽

pp. 181-187 ◽

Cited By ~ 26

Author(s):

EPHRAIM ELIAV ◽

UZI KALDOR ◽

YASUYUKI ISHIKAWA

Keyword(s):

Cluster Method ◽

Coupled Cluster ◽

Coupled Cluster Method ◽

Transition Energies

Download Full-text

Unitary group based open-shell coupled cluster method with corrections for connected triexcited clusters. II. Applications

Molecular Physics ◽

10.1080/00268979809482293 ◽

1998 ◽

Vol 94 (1) ◽

pp. 41-54 ◽

Cited By ~ 12

Author(s):

XIANGZHU LI ◽

JOSEF PALDUS

Keyword(s):

Unitary Group ◽

Open Shell ◽

Cluster Method ◽

Coupled Cluster ◽

Coupled Cluster Method

Download Full-text