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Update README.md
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kgururangan authored Dec 16, 2024
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Expand Up @@ -9,11 +9,11 @@ to electronic excited, attached, and ionized states. CCpy employs a hybrid Pytho
with the f2py package, which allows one to compile Fortran code into shared object libraries containing subroutines
that are callable from Python and interoperable with Numpy arrays.

CCpy provides interfaces to both PySCF and GAMESS to obtain the mean-field (typically Hartree-Fock) reference state and associated one- and two-electron integrals in
the molecular orbital basis prior to performing the correlated CC calculations. A general interface that can be used to initialize CCpy calculations using
a reference state information provided by an FCIDUMP file is also included.
CCpy provides easy-to-use interfaces to both PySCF and GAMESS for obtaining the mean-field (typically Hartree-Fock) reference state and associated transformed
one- and two-electron integrals in the molecular orbital basis that are used to set up the correlated CC calculations. A general interface that can be used to
initialize CCpy calculations using reference state information and one- and two-electron integrals provided by an FCIDUMP file is also included.

CCpy is also distributed as an official extension module of PySCF (see https://pyscf.org/install.html#extension-modules).
CCpy is distributed as an official extension module of PySCF (see https://pyscf.org/install.html#extension-modules).
</p>

## Available Computational Options
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