TY - JOUR
T1 - High-order determinantal equation-of-motion coupled-cluster calculations for electronic excited states
AU - Hirata, So
AU - Nooijen, Marcel
AU - Bartlett, Rodney J.
N1 - Funding Information:
S.H. would like to thank Dr. S. Ajith Perera, Dr. John D. Watts, Mr. Motoi Tobita, and Mr. Kenneth J. Wilson for helpful discussions and for their help in his using ACES II. This work was supported by US Air Force Office of Scientific Research under Grant No. F49620-98-0116.
PY - 2000/8/18
Y1 - 2000/8/18
N2 - A general-order equation-of-motion coupled-cluster (EOM-CC) method, which is capable of computing the excitation energies of molecules at any given pair of orders (m and n) of the cluster operator and the linear excitation operator, is developed by employing a determinantal algorithm. The EOM-CC(m,n) results of the vertical excitation energies are presented for CH+ with m and n varied independently in the range of 1≤m,n≤4 and for CH2 with 1≤m=n≤6. EOM-CCSDT [EOM-CC(3,3)] provides the excitation energies that are within 0.1 eV of the full configuration interaction results for dominant double replacement transitions.
AB - A general-order equation-of-motion coupled-cluster (EOM-CC) method, which is capable of computing the excitation energies of molecules at any given pair of orders (m and n) of the cluster operator and the linear excitation operator, is developed by employing a determinantal algorithm. The EOM-CC(m,n) results of the vertical excitation energies are presented for CH+ with m and n varied independently in the range of 1≤m,n≤4 and for CH2 with 1≤m=n≤6. EOM-CCSDT [EOM-CC(3,3)] provides the excitation energies that are within 0.1 eV of the full configuration interaction results for dominant double replacement transitions.
UR - http://www.scopus.com/inward/record.url?scp=0000456290&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0000456290&partnerID=8YFLogxK
U2 - 10.1016/S0009-2614(00)00772-7
DO - 10.1016/S0009-2614(00)00772-7
M3 - Article
AN - SCOPUS:0000456290
SN - 0009-2614
VL - 326
SP - 255
EP - 262
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 3-4
ER -