Yujie Wu
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Yujie Wu
我看了一下doc/下的.md文件，还是有许多地方不清楚。
The one indexed in PyPI is 2.1. It would be great if the latest version is also in PyPI. Thanks.
With the following input file: ``` memory 500 mb set basis cc-pVDZ molecule mol { 4 O 0.0 0.0 0.0 H 0.0 0.0 0.96 H 0.76 0.76 0.0 H -0.76...