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recent_changes [2022/11/29 19:11] – [Rovibrational Spectra:] hesselmann | recent_changes [2022/11/29 19:11] (current) – [Rovibrational Spectra:] hesselmann | ||
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The existing VCI program has been extended by a new directive (ROVIB), which allows for the automated calculation of high-resolution rotational and rovibrational spectra based on RVCI theory. Rotational and Coriolis coupling can be included up to high accuracy and several rotational bases are provided. As the final line lists can be very long, they are stored in an external file, which can be further processed by the DAT2GR program in order to simulate the corresponding spectra. To allow for maximal flexibility with respect to the vibrational bases, the VIBSTATE program has been significantly extended and controls now for all parts of the VSCF/VCI programs the list of states to be computed - including non-Abelian point groups (see the VSCF manual). | The existing VCI program has been extended by a new directive (ROVIB), which allows for the automated calculation of high-resolution rotational and rovibrational spectra based on RVCI theory. Rotational and Coriolis coupling can be included up to high accuracy and several rotational bases are provided. As the final line lists can be very long, they are stored in an external file, which can be further processed by the DAT2GR program in order to simulate the corresponding spectra. To allow for maximal flexibility with respect to the vibrational bases, the VIBSTATE program has been significantly extended and controls now for all parts of the VSCF/VCI programs the list of states to be computed - including non-Abelian point groups (see the VSCF manual). | ||
- | === NMR shielding tensors with DFT: ==== | + | ==== NMR shielding tensors with DFT: ===== |
NMR shielding tensors can be computed with LDA, GGA and hybrid GGA functionals using density fitting approximations of two-electron integrals using the new '' | NMR shielding tensors can be computed with LDA, GGA and hybrid GGA functionals using density fitting approximations of two-electron integrals using the new '' | ||