Zobrazeno 1 - 10
of 18
pro vyhledávání: '"Liguo Kong"'
Autor:
Nooijen, Marcel, Demel, Ondřej, Dipayan Datta, Liguo Kong, Shamasundar, K. R., Lotrich, V., Huntington, Lee M., Neese, Frank
Publikováno v:
Journal of Chemical Physics; 2/28/2014, Vol. 140 Issue 8, p081102-1-081102-5, 5p, 5 Charts
Publikováno v:
Journal of Chemical Theory and Computation. 10:90-101
The performance of the [2]S and [2]R12 universal perturbative corrections that account for one- and many-body basis set errors of single- and multiconfiguration electronic structure methods is assessed. A new formulation of the [2]R12 methods is used
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::302c11fc5ab6e9d3a39d413b7379232a
https://doi.org/10.1021/ct4006773
https://doi.org/10.1021/ct4006773
Autor:
Liguo Kong
Publikováno v:
International Journal of Quantum Chemistry. 110:2603-2613
The orbital invariance problem is analyzed from the tensor theory point of view, with an emphasis on multireference coupled cluster methods. Using the transformation properties of second-quantized operators, we discuss the orbital invariance properti
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5e13ccd3d57d8d36e8c076f328ae4b96
https://doi.org/10.1002/qua.22401
https://doi.org/10.1002/qua.22401
Autor:
Liguo Kong
Publikováno v:
International Journal of Quantum Chemistry. 109:441-447
Different Jeziorski-Monkhorst ansatz-based methods are unified according to how to group terms to eliminate the redundancy problem. It is found that some seemingly different methods used to do MRCC are equivalent. It is argued that the various defini
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::aaf2536a55ce467459d2c67a006c9916
https://doi.org/10.1002/qua.21822
https://doi.org/10.1002/qua.21822
Autor:
Liguo Kong, Marcel Nooijen
Publikováno v:
International Journal of Quantum Chemistry. 108:2097-2107
Newly developed State-Specific Equation of Motion Coupled Cluster method (SS-EOMCC) is used to study the relative energetics of μ-1:2(trans end-on) and μ-η2:η2(side-on) peroxo isomers of Cu2O2 fragments with 0 and 2 ammonia ligands. These model s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c9ee596df5b03d6bb7122388d8ddc342
https://doi.org/10.1002/qua.21719
https://doi.org/10.1002/qua.21719
Autor:
Dipayan Datta, Ondřej Demel, Marcel Nooijen, K. R. Shamasundar, Frank Neese, Lee M. J. Huntington, Victor F. Lotrich, Liguo Kong
Publikováno v:
The Journal of chemical physics. 140(8)
The novel multireference equation-of-motion coupled-cluster (MREOM-CC) approaches provide versatile and accurate access to a large number of electronic states. The methods proceed by a sequence of many-body similarity transformations and a subsequent
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2b6d3c15c687743cbcdebea58ef25878
https://pubmed.ncbi.nlm.nih.gov/24588141
https://pubmed.ncbi.nlm.nih.gov/24588141
Publikováno v:
Chemical reviews. 112(1)
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6969f0eaa2e92e500e48ff4ac5b3115c
https://pubmed.ncbi.nlm.nih.gov/22176553
https://pubmed.ncbi.nlm.nih.gov/22176553
Autor:
Edward F. Valeev, Liguo Kong
Publikováno v:
The Journal of chemical physics. 135(21)
The [2]R12 method [M. Torheyden and E. F. Valeev, J. Chem. Phys. 131, 171103 (2009)10.1063/1.3254836] is an explicitly correlated perturbative correction that can greatly reduce the basis set error of an arbitrary electronic structure method for whic
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0c384fc2cc73142784c9867d226e5adc
https://pubmed.ncbi.nlm.nih.gov/22149777
https://pubmed.ncbi.nlm.nih.gov/22149777
Autor:
Liguo Kong, Edward F. Valeev
Publikováno v:
The Journal of chemical physics. 134(21)
We propose a novel interpretation of the reduced density matrix (RDM) and its cumulant that combines linear and exponential parametrizations of the wavefunction. Any n-particle RDM can be written as a weighted average of “configuration interaction
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ca63f0b3ad52b64b54b226e25870c0a7
https://pubmed.ncbi.nlm.nih.gov/21663346
https://pubmed.ncbi.nlm.nih.gov/21663346
Autor:
Edward F. Valeev, Liguo Kong
Publikováno v:
The Journal of chemical physics. 133(17)
To reduce the basis set incompleteness of the complete-active-space self-consistent field (CASSCF) wave function and energy we develop a second-order perturbation correction due to single excitations to complete set of unoccupied states. Other than t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fec53566f260b128946611a82b47a05c
https://pubmed.ncbi.nlm.nih.gov/21054025
https://pubmed.ncbi.nlm.nih.gov/21054025