mobihf-Now it is possible to do an electronic structure calculation of small molecules on your mobile phone!
The script is mainly derived from PyQuante and quantumj. It expects input in a .inp file stored in your mobile phone. The format of this file is described with the following example:
2 - Number of atoms
h2 hf sto-3g - Title, level, basis
H 0.0 0.0 0.0 - atom symbol in Cartesian coordinates
H 1.0 0.0 0.0
Capabilities:
- Supports HF single point energy calculation at minimal basis set (STO-3G)
- Other basis can be easily added by modifying the script
- Currently supports only: H, C, N and O
- And well most importantly it runs on your mobile!
- C++ extension for evaluation of 2E integral (derived from cints PyQuante package, and suitably modified for symbian).
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