Hi,
I would like to write an interface in PySCF to the PyFraME package for embedding calculations, starting with polarizable embedding QM/MM. I want to enable SCF and geometry optimizations with PE (and possibly Hessian calculations).
Regarding the gradients necessary for the geometry optimizations (and second-order derivatives for the Hessian), I would like to
know which intor to use to get geometric derivatives of the following one-electron electrostatic-potential integral and its potential derivatives:
$$t^{[\alpha]}_{\mu\nu} = \int \chi_\mu(r; R_n) T^{[\alpha]}(R_s, r) \chi_\nu(r; R_n) dr$$
where
$$T^{[\alpha]}(R_s, r) = \partial^{\alpha}_{r} \frac{1}{|r - R_s|}$$
Here $R_s$ is the position of a MM site, $R_n$ is the nuclear position, and $\alpha$ is a multi-index associated with the three cartesian coordinates.
The method is described in: https://doi.org/10.1021/acs.jctc.0c01323
[Original Issue https://github.com/pyscf/pyscf/issues/2214]
[Update 04.06.24]
I've got the SCF and PE-SCF gradients for the geometry optimizations running now. But I would need some pointers to get the integrals for Hessian calculations.
Hi,
I would like to write an interface in PySCF to the PyFraME package for embedding calculations, starting with polarizable embedding QM/MM. I want to enable SCF and geometry optimizations with PE (and possibly Hessian calculations).
Regarding the gradients necessary for the geometry optimizations (and second-order derivatives for the Hessian), I would like to
know which intor to use to get geometric derivatives of the following one-electron electrostatic-potential integral and its potential derivatives:
where
Here$R_s$ is the position of a MM site, $R_n$ is the nuclear position, and $\alpha$ is a multi-index associated with the three cartesian coordinates.
The method is described in: https://doi.org/10.1021/acs.jctc.0c01323
[Original Issue https://github.com/pyscf/pyscf/issues/2214]
[Update 04.06.24]
I've got the SCF and PE-SCF gradients for the geometry optimizations running now. But I would need some pointers to get the integrals for Hessian calculations.