Add to ORKGA few recent achievements within the area of the accurate determination of molecular (response) properties will be discussed. Among these, a novel atomic-orbital based formulation of response theory [1,2] currently under implementation within a local version of the Dalton program [3] will be presented. Test results for excitation energies and linear response properties, excited state first order properties as well as excited state gradients will be given. The results of a statistical study on the accuracy of standard ab initio methods in the determination of molecular geometries of systems con
The use of the LCAO (Linear Combination of Atomic Orbitals) method for excited states involves produ...
more accurate results, but in practice the number of atom types and hence the reliability of the cal...
structure by means of quantum-chemistry as well as on the accuracy nowadays reachable will be presen...
A linear-scaling implementation of Hartree-Fock and Kohn-Sham self-consistent field theories forthe ...
We give an account of some recent advances in the development of ab initio methods for the calculati...
Review of ab initio wave-function based approaches for calculation of molecular (response) propertie
Dalton is a powerful general-purpose program system for the study of molecular electronic structure ...
Predicting excited state molecular properties of an ensemble of molecules in silico is a goalfor the...
The use of the linear combination of atomic orbitals method forexcited states involves products of o...
This thesis presents the implementation and application of a computer program for the open-ended cal...
<p><strong>Abstract</strong>:</p> <p>Electronic-structure methods have reached a state where they ca...
The key characteristics of electronic excitations of many-electron systems, the excitation energies ...
We present a Lagrangian approach for the calculation of molecular (quadratic) response properties th...
Pragmatic modeling of a chemical system requires a method that will produce results of desirable acc...
The dalton program system is designed to allow convenient, automated determination of a large number...
The use of the LCAO (Linear Combination of Atomic Orbitals) method for excited states involves produ...
more accurate results, but in practice the number of atom types and hence the reliability of the cal...
structure by means of quantum-chemistry as well as on the accuracy nowadays reachable will be presen...
A linear-scaling implementation of Hartree-Fock and Kohn-Sham self-consistent field theories forthe ...
We give an account of some recent advances in the development of ab initio methods for the calculati...
Review of ab initio wave-function based approaches for calculation of molecular (response) propertie
Dalton is a powerful general-purpose program system for the study of molecular electronic structure ...
Predicting excited state molecular properties of an ensemble of molecules in silico is a goalfor the...
The use of the linear combination of atomic orbitals method forexcited states involves products of o...
This thesis presents the implementation and application of a computer program for the open-ended cal...
<p><strong>Abstract</strong>:</p> <p>Electronic-structure methods have reached a state where they ca...
The key characteristics of electronic excitations of many-electron systems, the excitation energies ...
We present a Lagrangian approach for the calculation of molecular (quadratic) response properties th...
Pragmatic modeling of a chemical system requires a method that will produce results of desirable acc...
The dalton program system is designed to allow convenient, automated determination of a large number...
The use of the LCAO (Linear Combination of Atomic Orbitals) method for excited states involves produ...
more accurate results, but in practice the number of atom types and hence the reliability of the cal...
structure by means of quantum-chemistry as well as on the accuracy nowadays reachable will be presen...