Manual:RELCCSD
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Relativistic Coupled Cluster module RELCCSD written by Lucas Visscher
This section specifies the input necessary for relativistic Coupled Cluster calculations. The program is currently capable of doing energy calculations at the MP2, CCSD, and CCSD(T) levels of theory [1] [2], while first order properties are available only at the MP2 level of theory.
Open shell states can be calculated also via the Fock space Coupled Cluster method [3] in which electrons are added to or subtracted from a closed shell core. All sectors that involve no more than 2 replacements are available.
The input should be given in namelist form and is subdivided in a general menu section and section describing energy, first-order, second-order property and Fock-space Coupled Cluster calculations.
Contents |
&RELCCSD
Generic and control input.
&CCENER
Energy module.
&CCSORT
Sorting module.
&CCFOPR
First-order properties.
&CCSOPR
Second-order properties
&CCFSPC
Fock space Coupled Cluster module.
Sample inputs
Some examples of the namelist input used in DIRAC10.
New input
The old namelist style input (described above) used in DIRAC10 will be replaced by an input that is more consistent with the rest of the input in the next release. This input is briefly described for those of you who have access to the developer version of DIRAC.
References
- ↑ L. Visscher, T. J. Lee, and K. G. Dyall, Formulation and implementation of a relativistic unrestricted coupled cluster method including noniterative connected triples, J. Chem. Phys. 105, 8769 (1996) electronic version.
- ↑ M. Pernpointner and L. Visscher, Parallelization of four-component calculations. II. Symmetry- driven parallelization of the 4-spinor CCSD algorithm, J. Comput. Chem. 24, 754 (2003) electronic version.
- ↑ L. Visscher, E. Eliav, and U. Kaldor, Formulation and implementation of the relativistic Fock-space coupled cluster method for molecules, J. Chem. Phys. 115, 9720 (2001) electronic version.
