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It has been around one and a half years since the official release of the last version of NWCHEM, i.e., NWCHEM6.8, which is the indispensable tools of atomic, molecular and perhaps mesoscopic research…
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Searching for alternatives to wrap cluster schedulers I ran across [libsubmit](https://github.com/Parsl/libsubmit) from the Parsl project. It may be too Parsl-specific for this project, but could prov…
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Dear All
Since 2016 or perhaps 2014, GAMESS has added the function to calculate reorganization energies of ET and proton-coupled ET reactions where one of the two necessary steps may fail on an old c…
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## 问题疑难
### `ctexbook` 默认设置并没有实现正确密排;手动重设行长可以补救吗?
参考资料
- [Type is Beautiful | 从「行长为字号的整数倍」说起](https://thetype.com/2017/07/12513/)
**样例**
```latex
\documentclass[UTF8,zihao=5]{ctexbook}…
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Dr.Faklerus raised a question on the NWCHEM forum, saying failing to run the QA for f2 IP-EOMCCSD calculation.
I find there is no prolem to finish the calculation using the original input to get the …
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### Informations
- **Qiskit version**: 0.6
- **Python version**: 3.7
- **Operating system**: Microsoft
I want to program my own variation quantum eigensolver for my own practice.
The Ha…
OChiB updated
5 years ago
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maybe we should add a splash of color!
maybe something from the FF palette to pay homage to our mozillian roots? -- https://www.mozilla.org/en-US/styleguide/identity/firefox/color/
or something e…
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```
.../work/cadabra2-2.2.5-5-gf10cac6b9a/libs/websocketpp/websocketpp/transport/asio/security/none.hpp:171:25: note: in instantiation of function template specialization 'std::__1::make_shared' requ…
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It looks that it is not possible to use a molden file and the dkh Hamiltonian at the same time. Attached you can find an example
[hf_svp_dfhf_dkh_grad.zip](https://github.com/nubakery/bagel/files/282…
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As pointed out by @eickenberg in https://github.com/kymatio/kymatio/pull/249#issuecomment-447676253, `Scattering3d` is useful for energy regression in quantum chemistry, but has many idiosyncracies (c…