QCode

• First version of QCode, an educational software for quantum chemistry calculations based on GSL (GNU Scientific Library).
• The code is not optimized, but it works.
• The reason I am coding this is for personal practice, but it would be great if someone could also benefit from it.

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Installation

Add the absolute path of GSL to the Makefile.

make

Features

Currently supporting:

• HF + DIIS
• MP2
• CCSD + DIIS
• CCSD(T)
• CIS
• RPA

but by providing the one- and two-electron integrals.

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Documentation

• Documentation is not available yet, but you can see the example files to get an idea on how to run sample calculations. The example is for H2O with STO-3G.

Credits

• The idea is taken from prof. Crawford.