We report the extended explicitly correlated approximate coupled-cluster singles and doubles CC2(F12*)-XSP method suitable for response properties. Equations are derived using an automated approach and have subsequently been hand-coded into the computer program KOALA, in which for all two-electron integrals, density fitting is employed. Numerical results are presented for the lowest two vertical singlet excitation energies of a set of selected molecules. The results show that the CC2(F12*)-XSP method provides the correct basis-set limit with no bias to the ground state, and an excellent agreement with reference CC2 values using large basis sets is found. Using Dunning’s aug-cc-pVTZ basis, the CC2(F12*)-XSP method yields excitation energies which are converged within 1 mEh to the basis-set limit for valence excitations.
Skip Nav Destination
The extended explicitly-correlated second-order approximate coupled-cluster singles and doubles ansatz suitable for response theory
Article navigation
14 May 2019
Research Article|
May 10 2019
The extended explicitly-correlated second-order approximate coupled-cluster singles and doubles ansatz suitable for response theory
Special Collection:
JCP Editors' Choice 2019
Sebastian Höfener
;
Sebastian Höfener
a)
1
Institute of Physical Chemistry, Karlsruhe Institute of Technology (KIT)
, P.O. Box 6980, D-76049 Karlsruhe, Germany
Search for other works by this author on:
Nils Schieschke;
Nils Schieschke
1
Institute of Physical Chemistry, Karlsruhe Institute of Technology (KIT)
, P.O. Box 6980, D-76049 Karlsruhe, Germany
Search for other works by this author on:
Wim Klopper
;
Wim Klopper
b)
1
Institute of Physical Chemistry, Karlsruhe Institute of Technology (KIT)
, P.O. Box 6980, D-76049 Karlsruhe, Germany
Search for other works by this author on:
Andreas Köhn
Andreas Köhn
c)
2
Institute for Theoretical Chemistry, University of Stuttgart
, Pfaffenwaldring 55, D-70569 Stuttgart, Germany
Search for other works by this author on:
J. Chem. Phys. 150, 184110 (2019)
Article history
Received:
March 01 2019
Accepted:
April 09 2019
Citation
Sebastian Höfener, Nils Schieschke, Wim Klopper, Andreas Köhn; The extended explicitly-correlated second-order approximate coupled-cluster singles and doubles ansatz suitable for response theory. J. Chem. Phys. 14 May 2019; 150 (18): 184110. https://doi.org/10.1063/1.5094434
Download citation file:
Pay-Per-View Access
$40.00
Sign In
You could not be signed in. Please check your credentials and make sure you have an active account and try again.
Citing articles via
DeePMD-kit v2: A software package for deep potential models
Jinzhe Zeng, Duo Zhang, et al.
CREST—A program for the exploration of low-energy molecular chemical space
Philipp Pracht, Stefan Grimme, et al.
Dielectric profile at the Pt(111)/water interface
Jia-Xin Zhu, Jun Cheng, et al.
Related Content
A Fock-operator complete active space self-consistent field (CAS-SCF) method combined with frozen-density embedding
J. Chem. Phys. (February 2021)
Combining wavefunction frozen-density embedding with one-dimensional periodicity
J. Chem. Phys. (March 2021)
A modified ansatz for explicitly correlated coupled-cluster wave functions that is suitable for response theory
J. Chem. Phys. (March 2009)
Explicitly correlated coupled-cluster theory using cusp conditions. II. Treatment of connected triple excitations
J. Chem. Phys. (November 2010)
Explicitly correlated coupled cluster F12 theory with single and double excitations
J. Chem. Phys. (May 2008)