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Dear developers,
I found the dipole print in `qs_loc_dipole.F`, line 113-145, as shown here:
```fortran
! Nuclear charges
DO i = 1, SIZE(particle_set)
…
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Add atomic charges/populations to the schema. The field needs to carry information about both the charge method and the electronic structure method. One possibility is to use our current convention an…
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Hello developers,
is there any way of computing ESP charges associated with a given excited ADC state? In other words, is there any implementation of the calculation of atomic charges (preferably ele…
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In the current implementation of `molli.Molecule` object we don't have the ability to use either *net charges* or *atomic charges* (or both together). This feature has been requested by multiple users…
esalx updated
3 years ago
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the extended Lagrangian method has been implemented but we need to perform more tests on its applicability. the extended Lagrangian method seems to be preferable for long-time simulations where atomic…
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Hello everyone,
is it possible to change the atomic charges on the fly (or is there an easy way to do it)?
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### Is your feature request related to a problem? Please describe.
I would like to (quantitatively) analyze xTB atomic spin populations for radical chemistry
### Describe the solution you'd like…
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As an alternative to the Gasteiger-Marsili (PEOE) model, that would be nice.
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Hello,
I am a bit of a QM newbie I was wondering if it was possible to get calculate automatic charges using fermi ?The application was specifically to calculate pKa of some acids e.g. "Using Atomic…
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Dear developers,
I am using the autodiff library to compute the gradient of a function that contains multiple loops. I want to the calculate the gradient of the ewald_sum_real with respect to argu…