Correlation consistent basis sets for explicitly correlated wavefunctions: Pseudopotential-based basis sets for the post-<i>d</i> main group elements Ga–Rn

Hill, Jimmy; Peterson, Kirk A.

doi:10.1063/1.4893989

Cited by 76 publications

(121 citation statements)

References 50 publications

Supporting

Mentioning

120

Contrasting

Order By: Relevance

“…Using an iterative procedure as in Ref. 32, two of the exponents were optimized for core-valence correlation (including all electrons not replaced by the PP), while the remaining exponents were optimized concurrently with only the outermost s electrons (defined as valence herein) correlated. The only exceptions were for K with zeta levels greater than two, when three corevalence exponents were required.…”

Section: A Hartree-fock Primitive Setsmentioning

confidence: 99%

Gaussian basis sets for use in correlated molecular calculations. XI. Pseudopotential-based and all-electron relativistic basis sets for alkali metal (K–Fr) and alkaline earth (Ca–Ra) elements

Hill

Peterson

2017

The Journal of Chemical Physics

Self Cite

186

144

View full text Add to dashboard Cite

The aug-cc-pVnZ-F12 basis set family: Correlation consistent basis sets for explicitly correlated benchmark calculations on anions and noncovalent complexes The Journal of Chemical Physics 147, 134106 (2017) (2006)], while the all-electron sets utilized second-order DKH Hamiltonians for 4s and 5s elements and third-order DKH for 6s and 7s. The accuracy of the basis sets is assessed through benchmark calculations at the coupled-cluster level of theory for both atomic and molecular properties. Not surprisingly, it is found that outer-core correlation is vital for accurate calculation of the thermodynamic and spectroscopic properties of diatomic molecules containing these elements.

show abstract

Section: A Hartree-fock Primitive Setsmentioning

confidence: 99%

Gaussian basis sets for use in correlated molecular calculations. XI. Pseudopotential-based and all-electron relativistic basis sets for alkali metal (K–Fr) and alkaline earth (Ca–Ra) elements

Hill

Peterson

2017

The Journal of Chemical Physics

Self Cite

186

144

View full text Add to dashboard Cite

show abstract

“…RSPT2, MRCI and CCSD(T)}. 25 The basis sets 26,27,28,29,30,31,32 employed in the present study for various frozen core (FC) F12…”

Section: Geometry Optimization Calculationsmentioning

confidence: 99%

Simulation of the single-vibronic-level emission spectra of HAsO and DAsO

Mok

Lee

Dyke

2016

The Journal of Chemical Physics

View full text Add to dashboard Cite

The single-vibronic-level emission spectra of HAsO and DAsO have been simulated by electronic structure/Franck-Condon factor calculations to confirm the spectral molecular carrier and to investigate the electronic states involved. Various multi-reference (MR) methods, namely NEVPT2 (n-electron valence state second order perturbation theory), RSPT2-F12 (explicitly correlated Rayleigh-Schrodinger second order perturbation theory) and MRCI-F12 (explicitly correlated multi-reference configuration interaction), were employed to compute the geometries and relative electronic energies for the X 1 A' and Ã 1 A" states of HAsO. These are the highest level calculations on these states yet reported. The MRCI-F12 method gives computed T 0 (adiabatic transition energy including zero-point energy correction) values which agree well with the available experimental T 0 value, much better than previously computed values and values computed with other MR methods in this work. In addition, the potential energy surfaces of the X 1 A' and Ã 1 A" states of HAsO were computed using the MRCI-F12 method. Franck-Condon factors between the two states, which include anharmonicity and Duschinsky rotation, were then computed and used to simulate the recently reported single-vibronic-level (SVL) emission spectra of HAsO and DAsO [Grimminger and Clouthier, J. Chem. Phys. 135, 184308 (2011)]. Our simulated SVL emission spectra confirm the assignments of the molecular carrier, electronic states involved and the vibrational structures observed in the SVL emission spectra, but suggest a loss of intensity in the reported experimental spectra at the low emission energy region, almost certainly due to a loss of responsivity near the cut off region (~800 nm) of the detector used. Computed and experimentally 2 derived r e (equilibrium) and/or r 0 {the (0,0,0) vibrational level} geometries of the two states of HAsO are discussed. a)

show abstract

“…34,35 The density fitting of the Fock and exchange matrices used the cc-pVQZ/JKFit and def2-QZVPP/ JKFit auxiliary basis sets, 36,37 while the aug-cc-pwCV5Z/MP2Fit…”

Section: Theorymentioning

confidence: 99%

Near-UV photodissociation dynamics of CH₂I₂

Toulson

Alaniz

Hill

et al. 2016

Phys. Chem. Chem. Phys.

View full text Add to dashboard Cite

show abstract

Correlation consistent basis sets for explicitly correlated wavefunctions: Pseudopotential-based basis sets for the post-d main group elements Ga–Rn

Abstract: Articles you may be interested in Communication: Two-component ring-coupled-cluster computation of the correlation energy in the random-phase approximation J. Chem. Phys. 139, 191102 (2013)

Cited by 76 publications

References 50 publications

Gaussian basis sets for use in correlated molecular calculations. XI. Pseudopotential-based and all-electron relativistic basis sets for alkali metal (K–Fr) and alkaline earth (Ca–Ra) elements

Gaussian basis sets for use in correlated molecular calculations. XI. Pseudopotential-based and all-electron relativistic basis sets for alkali metal (K–Fr) and alkaline earth (Ca–Ra) elements

Simulation of the single-vibronic-level emission spectra of HAsO and DAsO

Near-UV photodissociation dynamics of CH₂I₂

Contact Info

Product

Resources

About

Correlation consistent basis sets for explicitly correlated wavefunctions: Pseudopotential-based basis sets for the post-d main group elements Ga–Rn

Abstract: Articles you may be interested in Communication: Two-component ring-coupled-cluster computation of the correlation energy in the random-phase approximation J. Chem. Phys. 139, 191102 (2013)

Cited by 76 publications

References 50 publications

Gaussian basis sets for use in correlated molecular calculations. XI. Pseudopotential-based and all-electron relativistic basis sets for alkali metal (K–Fr) and alkaline earth (Ca–Ra) elements

Gaussian basis sets for use in correlated molecular calculations. XI. Pseudopotential-based and all-electron relativistic basis sets for alkali metal (K–Fr) and alkaline earth (Ca–Ra) elements

Simulation of the single-vibronic-level emission spectra of HAsO and DAsO

Near-UV photodissociation dynamics of CH2I2

Contact Info

Product

Resources

About

Near-UV photodissociation dynamics of CH₂I₂