Austin M. Wallace

I have just started using this plugin for working with jupyter notebooks and have been really liking the interface. However, I was wondering if there is a way to create...

## Description Added SAPT0-D4 and SAPT0-D4M methods and parameters along with a test ## User API & Changelog headlines - [ ] RN 1 - [ ] RN 2 ##...

## Description In, SAPT(DFT), I removed setting "DF_INTS_IO" to "SAVE" because it blocked scf_type=="DF" from accessing MemDF on its own ## User API & Changelog headlines - [ ] RN...

### 🚀 The feature, motivation and pitch I am very happy this plugin now exists; however, on occasion I will close nvim and re-open during a "work block" and would...

SAPT(DFT) auto compute GRAC

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## Description I have added an option to compute the necessary GRAC shifts for SAPT(DFT) automatically. I added a little extra logic to "try harder" at converging cations to hopefully...

## Description My main goal is to provide an option for users to run FSAPT directly through the psiapi and not to have to create extra files and post-process the...

SAPT(DFT) External Potential

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## Description The objective of this PR is to enable external potentials to be used for both SAPT(DFT) and SAPT(HF). ## User API & Changelog headlines - [x] Enables users...

## Description Records the electronic-external potential energy and nuclear-external potential energy variables during an SCF calculation. ## User API & Changelog headlines - [x] Users can now access the wavefunction...