OPTG DK-Hamiltonian

[Tsuneo Hirano]

Dear Molpro developers and users,

According to the manual, Molpro provides analytical gradients for the
DFT wavefunction in the optg procedure.
However, the optg command for the wavefunction obtained with the
DK X2C Hamiltonian is forced to use numerical gradients.

Is there any way to perform analytical optimization in the case of a
DFT wavefunction (RKS, B3lyp method) using DK relativistic calculations?

Best regards,
Tsuneo Hirano


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Tsuneo Hirano
Emeritus Professor of Chemistry, Ochanomizu University

e-mail: hir...@nccsk.com
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[hjwern...@gmail.com]

Unfortunately, there are no analytical gradients for the DK and X2C one-electron integrals.

Best regards

Joachim Werner