Add to ORKGThe coupled cluster singles and doubles (CCSD) model has been implemented using a direct atomic integral driven technique. The atomic integrals are generated in distributions with one fixed and three free indices, and one distribution is stored in fast memory together with the cluster amplitudes and the cluster vector function. Little loss in efficiency has been obtained compared to a molecular orbital integral driven technique. Sample calculations are presented for HFCO containing 328 basis functions. 1
We report implementation of the equation of motion coupled-cluster method for electron attachment (E...
We have recently introduced a parameterized coupled-cluster singles and doubles model (pCCSD(α, β)) ...
This thesis is part of an ongoing research project into the development and implementation of multi-...
The coupled cluster singles and doubles (CCSD) model has been implemented using a direct atomic inte...
An efficient and highly vectorized implementation of the coupled cluster singles and doubles (CCSD) ...
An efficient and highly vectorized implementation of the coupled cluster singles and doubles (CCSD) ...
An integral-direct implementation of first-order one-electron properties in the coupled cluster sing...
In this thesis the implementation of the explicitly correlated coupled-cluster singles-and-doubles m...
This dataset contains all molecular geometries (in Angstrom) used to test the CD-CCSD implementation
A new implementation of the coupled cluster singles and doubles with approximate triples correction ...
A parallel coupled cluster algorithm that combines distributed and shared memory techniques for the ...
We present a near-linear scaling formulation of the explicitly correlated coupled-cluster singles an...
A new coupled cluster singles and doubles with triples correction, CCSD(T), algorithm is presented. ...
Algorithms for calculating singlet excitation energies in the coupled cluster singles and doubles (C...
A new implementation of the coupled cluster singles and doubles with approximate triples correction ...
We report implementation of the equation of motion coupled-cluster method for electron attachment (E...
We have recently introduced a parameterized coupled-cluster singles and doubles model (pCCSD(α, β)) ...
This thesis is part of an ongoing research project into the development and implementation of multi-...
The coupled cluster singles and doubles (CCSD) model has been implemented using a direct atomic inte...
An efficient and highly vectorized implementation of the coupled cluster singles and doubles (CCSD) ...
An efficient and highly vectorized implementation of the coupled cluster singles and doubles (CCSD) ...
An integral-direct implementation of first-order one-electron properties in the coupled cluster sing...
In this thesis the implementation of the explicitly correlated coupled-cluster singles-and-doubles m...
This dataset contains all molecular geometries (in Angstrom) used to test the CD-CCSD implementation
A new implementation of the coupled cluster singles and doubles with approximate triples correction ...
A parallel coupled cluster algorithm that combines distributed and shared memory techniques for the ...
We present a near-linear scaling formulation of the explicitly correlated coupled-cluster singles an...
A new coupled cluster singles and doubles with triples correction, CCSD(T), algorithm is presented. ...
Algorithms for calculating singlet excitation energies in the coupled cluster singles and doubles (C...
A new implementation of the coupled cluster singles and doubles with approximate triples correction ...
We report implementation of the equation of motion coupled-cluster method for electron attachment (E...
We have recently introduced a parameterized coupled-cluster singles and doubles model (pCCSD(α, β)) ...
This thesis is part of an ongoing research project into the development and implementation of multi-...