共 39 条
Benchmarking Coupled Cluster Methods on Valence Singlet Excited States
被引:111
作者:

Kannar, Daniel
论文数: 0 引用数: 0
h-index: 0
机构:
Eotvos Lorand Univ, Inst Chem, Lab Theoret Chem, H-1518 Budapest 112, Hungary Eotvos Lorand Univ, Inst Chem, Lab Theoret Chem, H-1518 Budapest 112, Hungary

Szalay, Peter G.
论文数: 0 引用数: 0
h-index: 0
机构:
Eotvos Lorand Univ, Inst Chem, Lab Theoret Chem, H-1518 Budapest 112, Hungary Eotvos Lorand Univ, Inst Chem, Lab Theoret Chem, H-1518 Budapest 112, Hungary
机构:
[1] Eotvos Lorand Univ, Inst Chem, Lab Theoret Chem, H-1518 Budapest 112, Hungary
关键词:
2ND-ORDER PERTURBATION-THEORY;
TRIPLE EXCITATION CORRECTIONS;
LINEAR-RESPONSE;
BUILDING-BLOCKS;
ELECTRONIC STATES;
ENERGIES;
CCSDR(3);
CC3;
D O I:
10.1021/ct500495n
中图分类号:
O64 [物理化学(理论化学)、化学物理学];
学科分类号:
070304 ;
081704 ;
摘要:
In this paper, benchmark results are presented on Coupled Cluster calculation of singlet excitation energies and the corresponding oscillator strength. The test set of Thiel et al. (Schreiber, M.; Silva, M. R. J.; Sauer, S. P. A.; Thiel, W. J. Chem. Phys. 2008, 128, 134110) has been used, and the earlier results have been extended by CC3 oscillator strength for the whole set, CC3 excitation energies for larger molecules, and CCSDT results for some small molecules. Accuracy of the members of the hierarchy CC2-CCSD-CC3-CCSDT has been analyzed. The results show that both CC2 and CCSD are quite accurate and the difference to CC3 excitations energies is typically not larger than 0.2-0.3 eV. While the mean deviation of the CC2 results is close to zero, CCSD systematically overshoots the CC3 results by about 0.2 eV. The standard deviation is, however, somewhat smaller for CCSD, that is, the latter method provides more systematic results. Still, only a few cases could be identified were the absolute value of the error is over 0.3 eV in case of CC2. The results are even better for CCSD, with the exception of uracil, where surprisingly large error of the excitation energies have been found for two of the four lowest n-pi transitions. Both LR (Linear Response) and EOM (Equation of Motion) style oscillator strengths have been calculated. The former is more accurate at both CC2 and CCSD levels, but the difference between them is only 1-2% in case of CCSD. The error of the CC2 oscillator strength are substantially larger than that of CCSD but qualitatively still correct.
引用
收藏
页码:3757 / 3765
页数:9
相关论文
共 39 条
[1]
The Dalton quantum chemistry program system
[J].
Aidas, Kestutis
;
Angeli, Celestino
;
Bak, Keld L.
;
Bakken, Vebjorn
;
Bast, Radovan
;
Boman, Linus
;
Christiansen, Ove
;
Cimiraglia, Renzo
;
Coriani, Sonia
;
Dahle, Pal
;
Dalskov, Erik K.
;
Ekstrom, Ulf
;
Enevoldsen, Thomas
;
Eriksen, Janus J.
;
Ettenhuber, Patrick
;
Fernandez, Berta
;
Ferrighi, Lara
;
Fliegl, Heike
;
Frediani, Luca
;
Hald, Kasper
;
Halkier, Asger
;
Hattig, Christof
;
Heiberg, Hanne
;
Helgaker, Trygve
;
Hennum, Alf Christian
;
Hettema, Hinne
;
Hjertenaes, Eirik
;
Host, Stinne
;
Hoyvik, Ida-Marie
;
Iozzi, Maria Francesca
;
Jansik, Branislav
;
Jensen, Hans Jorgen Aa.
;
Jonsson, Dan
;
Jorgensen, Poul
;
Kauczor, Joanna
;
Kirpekar, Sheela
;
Kjrgaard, Thomas
;
Klopper, Wim
;
Knecht, Stefan
;
Kobayashi, Rika
;
Koch, Henrik
;
Kongsted, Jacob
;
Krapp, Andreas
;
Kristensen, Kasper
;
Ligabue, Andrea
;
Lutnaes, Ola B.
;
Melo, Juan I.
;
Mikkelsen, Kurt V.
;
Myhre, Rolf H.
;
Neiss, Christian
.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE,
2014, 4 (03)
:269-284

Aidas, Kestutis
论文数: 0 引用数: 0
h-index: 0
机构:
Vilnius Univ, Fac Phys, Dept Gen Phys & Spect, Vilnius, Lithuania Vilnius Univ, Fac Phys, Dept Gen Phys & Spect, Vilnius, Lithuania

论文数: 引用数:
h-index:
机构:

Bak, Keld L.
论文数: 0 引用数: 0
h-index: 0
机构:
Univ Aarhus, Sch Engn, Aarhus, Denmark Vilnius Univ, Fac Phys, Dept Gen Phys & Spect, Vilnius, Lithuania

Bakken, Vebjorn
论文数: 0 引用数: 0
h-index: 0
机构:
Univ Oslo, Fac Mathemat & Nat Sci, Oslo, Norway Vilnius Univ, Fac Phys, Dept Gen Phys & Spect, Vilnius, Lithuania

Bast, Radovan
论文数: 0 引用数: 0
h-index: 0
机构:
KTH Royal Inst Technol, Sch Biotechnol, Dept Theoret Chem & Biol, Stockholm, Sweden Vilnius Univ, Fac Phys, Dept Gen Phys & Spect, Vilnius, Lithuania

Boman, Linus
论文数: 0 引用数: 0
h-index: 0
机构:
EMGS ASA, Trondheim, Norway Vilnius Univ, Fac Phys, Dept Gen Phys & Spect, Vilnius, Lithuania

Christiansen, Ove
论文数: 0 引用数: 0
h-index: 0
机构:
Univ Aarhus, Dept Chem, Aarhus, Denmark Vilnius Univ, Fac Phys, Dept Gen Phys & Spect, Vilnius, Lithuania

Cimiraglia, Renzo
论文数: 0 引用数: 0
h-index: 0
机构:
Univ Ferrara, Dept Chem, I-44100 Ferrara, Italy Vilnius Univ, Fac Phys, Dept Gen Phys & Spect, Vilnius, Lithuania

Coriani, Sonia
论文数: 0 引用数: 0
h-index: 0
机构:
Univ Trieste, Dept Chem & Pharmaceut Sci, Trieste, Italy Vilnius Univ, Fac Phys, Dept Gen Phys & Spect, Vilnius, Lithuania

Dahle, Pal
论文数: 0 引用数: 0
h-index: 0
机构:
Norwegian Comp Ctr, Oslo, Norway Vilnius Univ, Fac Phys, Dept Gen Phys & Spect, Vilnius, Lithuania

Dalskov, Erik K.
论文数: 0 引用数: 0
h-index: 0
机构:
Systematic, Aarhus, Denmark Vilnius Univ, Fac Phys, Dept Gen Phys & Spect, Vilnius, Lithuania

Ekstrom, Ulf
论文数: 0 引用数: 0
h-index: 0
机构:
Univ Oslo, Dept Chem, Oslo, Norway Vilnius Univ, Fac Phys, Dept Gen Phys & Spect, Vilnius, Lithuania

Enevoldsen, Thomas
论文数: 0 引用数: 0
h-index: 0
机构:
Univ So Denmark, Dept Phys Chem & Pharm, Odense, Denmark Vilnius Univ, Fac Phys, Dept Gen Phys & Spect, Vilnius, Lithuania

Eriksen, Janus J.
论文数: 0 引用数: 0
h-index: 0
机构:
Univ Aarhus, Dept Chem, Aarhus, Denmark Vilnius Univ, Fac Phys, Dept Gen Phys & Spect, Vilnius, Lithuania

Ettenhuber, Patrick
论文数: 0 引用数: 0
h-index: 0
机构:
Univ Aarhus, Dept Chem, Aarhus, Denmark Vilnius Univ, Fac Phys, Dept Gen Phys & Spect, Vilnius, Lithuania

Fernandez, Berta
论文数: 0 引用数: 0
h-index: 0
机构:
Univ Santiago de Compostela, Dept Phys Chem, Santiago De Compostela, Spain
Univ Santiago de Compostela, Ctr Res Biol Chem & Mol Mat CIQUS, Santiago De Compostela, Spain Vilnius Univ, Fac Phys, Dept Gen Phys & Spect, Vilnius, Lithuania

Ferrighi, Lara
论文数: 0 引用数: 0
h-index: 0
机构:
UiT Arctic Univ Norway, Dept Chem, CTCC, Tromso, Norway Vilnius Univ, Fac Phys, Dept Gen Phys & Spect, Vilnius, Lithuania

论文数: 引用数:
h-index:
机构:

Frediani, Luca
论文数: 0 引用数: 0
h-index: 0
机构:
UiT Arctic Univ Norway, Dept Chem, CTCC, Tromso, Norway Vilnius Univ, Fac Phys, Dept Gen Phys & Spect, Vilnius, Lithuania

Hald, Kasper
论文数: 0 引用数: 0
h-index: 0
机构:
Danske Bank, Horsens, Denmark Vilnius Univ, Fac Phys, Dept Gen Phys & Spect, Vilnius, Lithuania

Halkier, Asger
论文数: 0 引用数: 0
h-index: 0
机构:
CSC Scandihealth, Aarhus, Denmark Vilnius Univ, Fac Phys, Dept Gen Phys & Spect, Vilnius, Lithuania

Hattig, Christof
论文数: 0 引用数: 0
h-index: 0
机构:
Ruhr Univ Bochum, Dept Theoret Chem, Bochum, Germany Vilnius Univ, Fac Phys, Dept Gen Phys & Spect, Vilnius, Lithuania

Heiberg, Hanne
论文数: 0 引用数: 0
h-index: 0
机构:
Norwegian Meteorol Inst, Oslo, Norway Vilnius Univ, Fac Phys, Dept Gen Phys & Spect, Vilnius, Lithuania

Helgaker, Trygve
论文数: 0 引用数: 0
h-index: 0
机构:
Univ Oslo, Dept Chem, Oslo, Norway Vilnius Univ, Fac Phys, Dept Gen Phys & Spect, Vilnius, Lithuania

Hennum, Alf Christian
论文数: 0 引用数: 0
h-index: 0
机构:
Norwegian Def Res Estab, N-2007 Kjeller, Norway Vilnius Univ, Fac Phys, Dept Gen Phys & Spect, Vilnius, Lithuania

Hettema, Hinne
论文数: 0 引用数: 0
h-index: 0
机构:
Univ Auckland, Dept Philosophy, Auckland 1, New Zealand Vilnius Univ, Fac Phys, Dept Gen Phys & Spect, Vilnius, Lithuania

Hjertenaes, Eirik
论文数: 0 引用数: 0
h-index: 0
机构:
Norwegian Univ Sci & Technol, Dept Chem, N-7034 Trondheim, Norway Vilnius Univ, Fac Phys, Dept Gen Phys & Spect, Vilnius, Lithuania

Host, Stinne
论文数: 0 引用数: 0
h-index: 0
机构:
Univ Aarhus, Dept Geosci, Aarhus, Denmark Vilnius Univ, Fac Phys, Dept Gen Phys & Spect, Vilnius, Lithuania

Hoyvik, Ida-Marie
论文数: 0 引用数: 0
h-index: 0
机构:
Univ Aarhus, Dept Chem, Aarhus, Denmark Vilnius Univ, Fac Phys, Dept Gen Phys & Spect, Vilnius, Lithuania

Iozzi, Maria Francesca
论文数: 0 引用数: 0
h-index: 0
机构:
Univ Oslo, Univ Ctr Informat Technol, Oslo, Norway Vilnius Univ, Fac Phys, Dept Gen Phys & Spect, Vilnius, Lithuania

论文数: 引用数:
h-index:
机构:

Jensen, Hans Jorgen Aa.
论文数: 0 引用数: 0
h-index: 0
机构:
Univ So Denmark, Dept Phys Chem & Pharm, Odense, Denmark Vilnius Univ, Fac Phys, Dept Gen Phys & Spect, Vilnius, Lithuania

Jonsson, Dan
论文数: 0 引用数: 0
h-index: 0
机构:
UiT Arctic Univ Norway, High Performance Comp Grp, Tromso, Norway Vilnius Univ, Fac Phys, Dept Gen Phys & Spect, Vilnius, Lithuania

Jorgensen, Poul
论文数: 0 引用数: 0
h-index: 0
机构:
Univ Aarhus, Dept Chem, Aarhus, Denmark Vilnius Univ, Fac Phys, Dept Gen Phys & Spect, Vilnius, Lithuania

Kauczor, Joanna
论文数: 0 引用数: 0
h-index: 0
机构:
Linkoping Univ, Dept Phys Chem & Biol, Linkoping, Sweden Vilnius Univ, Fac Phys, Dept Gen Phys & Spect, Vilnius, Lithuania

Kirpekar, Sheela
论文数: 0 引用数: 0
h-index: 0
机构:
KVUC, Copenhagen, Denmark Vilnius Univ, Fac Phys, Dept Gen Phys & Spect, Vilnius, Lithuania

Kjrgaard, Thomas
论文数: 0 引用数: 0
h-index: 0
机构:
Univ Aarhus, Dept Chem, Aarhus, Denmark Vilnius Univ, Fac Phys, Dept Gen Phys & Spect, Vilnius, Lithuania

Klopper, Wim
论文数: 0 引用数: 0
h-index: 0
机构:
Karlsruhe Inst Technol, Inst Phys Chem, D-76021 Karlsruhe, Germany Vilnius Univ, Fac Phys, Dept Gen Phys & Spect, Vilnius, Lithuania

Knecht, Stefan
论文数: 0 引用数: 0
h-index: 0
机构:
Swiss Fed Inst Technol, Phys Chem Lab, Zurich, Switzerland Vilnius Univ, Fac Phys, Dept Gen Phys & Spect, Vilnius, Lithuania

论文数: 引用数:
h-index:
机构:

Koch, Henrik
论文数: 0 引用数: 0
h-index: 0
机构:
Norwegian Univ Sci & Technol, Dept Chem, N-7034 Trondheim, Norway Vilnius Univ, Fac Phys, Dept Gen Phys & Spect, Vilnius, Lithuania

Kongsted, Jacob
论文数: 0 引用数: 0
h-index: 0
机构:
Univ So Denmark, Dept Phys Chem & Pharm, Odense, Denmark Vilnius Univ, Fac Phys, Dept Gen Phys & Spect, Vilnius, Lithuania

Krapp, Andreas
论文数: 0 引用数: 0
h-index: 0
机构:
Jotun AS, Sandefjord, Norway Vilnius Univ, Fac Phys, Dept Gen Phys & Spect, Vilnius, Lithuania

Kristensen, Kasper
论文数: 0 引用数: 0
h-index: 0
机构:
Univ Aarhus, Dept Chem, Aarhus, Denmark Vilnius Univ, Fac Phys, Dept Gen Phys & Spect, Vilnius, Lithuania

Ligabue, Andrea
论文数: 0 引用数: 0
h-index: 0
机构:
Univ Modena & Reggio Emilia, Modena, Italy Vilnius Univ, Fac Phys, Dept Gen Phys & Spect, Vilnius, Lithuania

Lutnaes, Ola B.
论文数: 0 引用数: 0
h-index: 0
机构:
Cisco Syst, Lysaker, Norway Vilnius Univ, Fac Phys, Dept Gen Phys & Spect, Vilnius, Lithuania

Melo, Juan I.
论文数: 0 引用数: 0
h-index: 0
机构:
Univ Buenos Aires, Dept Phys, FCEyN UBA, Buenos Aires, DF, Argentina
Univ Buenos Aires, IFIBA CONICET, Buenos Aires, DF, Argentina Vilnius Univ, Fac Phys, Dept Gen Phys & Spect, Vilnius, Lithuania

Mikkelsen, Kurt V.
论文数: 0 引用数: 0
h-index: 0
机构:
Univ Copenhagen, Dept Chem, DK-2100 Copenhagen, Denmark Vilnius Univ, Fac Phys, Dept Gen Phys & Spect, Vilnius, Lithuania

Myhre, Rolf H.
论文数: 0 引用数: 0
h-index: 0
机构:
Norwegian Univ Sci & Technol, Dept Chem, N-7034 Trondheim, Norway Vilnius Univ, Fac Phys, Dept Gen Phys & Spect, Vilnius, Lithuania

Neiss, Christian
论文数: 0 引用数: 0
h-index: 0
机构:
Univ Erlangen Nurnberg, Dept Chem & Pharm, Erlangen, Germany Vilnius Univ, Fac Phys, Dept Gen Phys & Spect, Vilnius, Lithuania
[2]
2ND-ORDER PERTURBATION-THEORY WITH A COMPLETE ACTIVE SPACE SELF-CONSISTENT FIELD REFERENCE FUNCTION
[J].
ANDERSSON, K
;
MALMQVIST, PA
;
ROOS, BO
.
JOURNAL OF CHEMICAL PHYSICS,
1992, 96 (02)
:1218-1226

ANDERSSON, K
论文数: 0 引用数: 0
h-index: 0
机构: Department of Theoretical Chemistry, Chemical Centre

MALMQVIST, PA
论文数: 0 引用数: 0
h-index: 0
机构: Department of Theoretical Chemistry, Chemical Centre

ROOS, BO
论文数: 0 引用数: 0
h-index: 0
机构: Department of Theoretical Chemistry, Chemical Centre
[3]
2ND-ORDER PERTURBATION-THEORY WITH A CASSCF REFERENCE FUNCTION
[J].
ANDERSSON, K
;
MALMQVIST, PA
;
ROOS, BO
;
SADLEJ, AJ
;
WOLINSKI, K
.
JOURNAL OF PHYSICAL CHEMISTRY,
1990, 94 (14)
:5483-5488

ANDERSSON, K
论文数: 0 引用数: 0
h-index: 0
机构: Department of Theoretical Chemistry, Chemical Centre, S-221 00 Lund

MALMQVIST, PA
论文数: 0 引用数: 0
h-index: 0
机构: Department of Theoretical Chemistry, Chemical Centre, S-221 00 Lund

ROOS, BO
论文数: 0 引用数: 0
h-index: 0
机构: Department of Theoretical Chemistry, Chemical Centre, S-221 00 Lund

SADLEJ, AJ
论文数: 0 引用数: 0
h-index: 0
机构: Department of Theoretical Chemistry, Chemical Centre, S-221 00 Lund

WOLINSKI, K
论文数: 0 引用数: 0
h-index: 0
机构: Department of Theoretical Chemistry, Chemical Centre, S-221 00 Lund
[4]
COUPLED-CLUSTER APPROACH TO MOLECULAR-STRUCTURE AND SPECTRA - A STEP TOWARD PREDICTIVE QUANTUM-CHEMISTRY
[J].
BARTLETT, RJ
.
JOURNAL OF PHYSICAL CHEMISTRY,
1989, 93 (05)
:1697-1708

BARTLETT, RJ
论文数: 0 引用数: 0
h-index: 0
[5]
Coupled-cluster theory in quantum chemistry
[J].
Bartlett, Rodney J.
;
Musial, Monika
.
REVIEWS OF MODERN PHYSICS,
2007, 79 (01)
:291-352

Bartlett, Rodney J.
论文数: 0 引用数: 0
h-index: 0
机构:
Univ Florida, Quantum Theory Project, Dept Chem, Gainesville, FL 32611 USA Univ Florida, Quantum Theory Project, Dept Chem, Gainesville, FL 32611 USA

Musial, Monika
论文数: 0 引用数: 0
h-index: 0
机构: Univ Florida, Quantum Theory Project, Dept Chem, Gainesville, FL 32611 USA
[6]
Perturbative triple excitation corrections to coupled cluster singles and doubles excitation energies
[J].
Christiansen, O
;
Koch, H
;
Jorgensen, F
.
JOURNAL OF CHEMICAL PHYSICS,
1996, 105 (04)
:1451-1459

Christiansen, O
论文数: 0 引用数: 0
h-index: 0
机构: Department of Chemistry, University of Aarhus

Koch, H
论文数: 0 引用数: 0
h-index: 0
机构: Department of Chemistry, University of Aarhus

Jorgensen, F
论文数: 0 引用数: 0
h-index: 0
机构: Department of Chemistry, University of Aarhus
[7]
THE 2ND-ORDER APPROXIMATE COUPLED-CLUSTER SINGLES AND DOUBLES MODEL CC2
[J].
CHRISTIANSEN, O
;
KOCH, H
;
JORGENSEN, P
.
CHEMICAL PHYSICS LETTERS,
1995, 243 (5-6)
:409-418

CHRISTIANSEN, O
论文数: 0 引用数: 0
h-index: 0
机构: Department of Chemistry, Aarhus University

KOCH, H
论文数: 0 引用数: 0
h-index: 0
机构: Department of Chemistry, Aarhus University

JORGENSEN, P
论文数: 0 引用数: 0
h-index: 0
机构: Department of Chemistry, Aarhus University
[8]
RESPONSE FUNCTIONS IN THE CC3 ITERATIVE TRIPLE EXCITATION MODEL
[J].
CHRISTIANSEN, O
;
KOCH, H
;
JORGENSEN, P
.
JOURNAL OF CHEMICAL PHYSICS,
1995, 103 (17)
:7429-7441

CHRISTIANSEN, O
论文数: 0 引用数: 0
h-index: 0
机构: Department of Chemistry, Aarhus University

KOCH, H
论文数: 0 引用数: 0
h-index: 0
机构: Department of Chemistry, Aarhus University

JORGENSEN, P
论文数: 0 引用数: 0
h-index: 0
机构: Department of Chemistry, Aarhus University
[9]
THE EQUATION-OF-MOTION COUPLED-CLUSTER METHOD - APPLICATIONS TO OPEN-SHELL AND CLOSED-SHELL REFERENCE STATES
[J].
COMEAU, DC
;
BARTLETT, RJ
.
CHEMICAL PHYSICS LETTERS,
1993, 207 (4-6)
:414-423

COMEAU, DC
论文数: 0 引用数: 0
h-index: 0
机构:
UNIV FLORIDA,DEPT PHYS,GAINESVILLE,FL 32611 UNIV FLORIDA,DEPT PHYS,GAINESVILLE,FL 32611

BARTLETT, RJ
论文数: 0 引用数: 0
h-index: 0
机构:
UNIV FLORIDA,DEPT PHYS,GAINESVILLE,FL 32611 UNIV FLORIDA,DEPT PHYS,GAINESVILLE,FL 32611
[10]
Single-reference ab initio methods for the calculation of excited states of large molecules
[J].
Dreuw, A
;
Head-Gordon, M
.
CHEMICAL REVIEWS,
2005, 105 (11)
:4009-4037

Dreuw, A
论文数: 0 引用数: 0
h-index: 0
机构:
Goethe Univ Frankfurt, Inst Phys & Theoret Chem, Marie Curie Str 11, D-60439 Frankfurt, Germany Goethe Univ Frankfurt, Inst Phys & Theoret Chem, Marie Curie Str 11, D-60439 Frankfurt, Germany

Head-Gordon, M
论文数: 0 引用数: 0
h-index: 0
机构: Goethe Univ Frankfurt, Inst Phys & Theoret Chem, Marie Curie Str 11, D-60439 Frankfurt, Germany