A variety of electronic structure methods are implemented in the PySCF package. Many of them can also be used for solid-state calculations with periodic boundary conditions. This User Guide introduces the basic theories of these methods and demonstrates their main functionalities.
:caption: Getting started
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install
using
:caption: Building molecules and crystals
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gto
pbcgto
:caption: Electronic structure methods
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scf
dft.rst
mp.rst
gw.rst
ci.rst
cc.rst
adc.rst
agf2.rst
mcscf.rst
mrpt.rst
tddft.rst
:caption: Other functionalities
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solvent.rst
qmmm.rst
md.rst
df.rst
pbc.rst
eph.rst
lo.rst
sgx.rst
geomopt.rst
gpu.rst
:caption: Extensions
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extensions