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qiskit-community / qiskit-nature

Qiskit Nature is an open-source, quantum computing, framework for solving quantum mechanical natural science problems.
https://qiskit-community.github.io/qiskit-nature/
Apache License 2.0
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Use open source quantum chemistry software instead of Gaussian #779

Closed yurivict closed 2 years ago

yurivict commented 2 years ago

What should we add?

Unless there is a compelling reason, please use open source quantum chemistry software for quantum chemistry.

This page has a partial list of open source quantum chemistry software.

yurivict commented 2 years ago

The answer is here.

Thank you.

woodsp-ibm commented 2 years ago

Nature support various drivers - see https://qiskit.org/documentation/nature/getting_started.html#optional-installs This includes open-source quantum chemistry software too. Ok you closed it just as I was answering, so I'll leave it as-is. Yes, similar answer to your other issue.

yurivict commented 2 years ago

@woodsp-ibm A quick followup question: You support PyQuante. But PyQuante seems to be dead. The older SourceForge-hosted version requires EOLed Python-2.7 And the newer GitHub-hosted fork https://github.com/rpmuller/pyquante2 seems to be dead as well.

Do you have a recommended fork that is supported?

woodsp-ibm commented 2 years ago

Yes, it seems to no longer be actively supported. Like the other drivers its an optional install - it does work still but as you say is not actively maintained. In the early days its pure python version, was the only driver option for Windows platform besides the commercial Gaussian16. Nowadays PSI4 supports Windows so there is that option, though PyQuante has the more direct interface and perhaps is a little easier to use albeit its more limited function. Certainly PSI4 is a much more performant/capable software. The optional install instructions refer to and point at Pyquante2 link you show, I am not aware of any active fork of that code.