Py_xDH

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Hi, I wonder if it is not possible to use an analytical gradient for a non-self-consistent meta-GGA. If it is possible, could I get an example of the input file?...

yskim123

How to optimize the structure with XYG3 functional?

7

Hello, Thanks to google, at last, I found this nice program! Unfortunately, all documents are written in Chinese and make me really hard to understand through the google translator. So,...

nesquik91

Too expensive computational cost for the large basis set

2

Hello! I'm trying to use DerivOnce module but found its computational cost grows extremely large w.r.t. the basis set size. In the case of NaCl (2.5 Ang.), the computational cost...

nesquik91

Bumps [numpy](https://github.com/numpy/numpy) from 1.18 to 1.22.0. Release notes Sourced from numpy's releases. v1.22.0 NumPy 1.22.0 Release Notes NumPy 1.22.0 is a big release featuring the work of 153 contributors spread...

dependabot[bot]

Bumps [scipy](https://github.com/scipy/scipy) from 1.4.1 to 1.11.1. Release notes Sourced from scipy's releases. SciPy 1.11.1 Release Notes SciPy 1.11.1 is a bug-fix release with no new features compared to 1.11.0. In...

dependabot[bot]