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BasisSet
class tutorial
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Tutorials
¶
BasisSet
class tutorial
Quick overview
Parsing basis sets
cc-pvdz
basis for Be in molpro format
cc-pvdz
basis for Be in Gaussian format
cc-pvdz
for Be in Gamess(US) format
Basis sets for multiple elements
Initialization of
BasisSet
from various sequences
even tempered
well tempered
legendre
direct specification of exponents
mixed
Conversion to formats of different quantum chemistry programs
Gaussian format
NwChem format
Cfour/AcesII format
Dalton format
Gamess(US) format
Molpro format
LaTeX format
Useful tools for working with
BasisSet
Attributes
Inspection methods describing the
BasisSet
Sorting
Normalization of the contraction coefficients
Uncontracting basis sets
Shell overlap
Adding basis sets
Serialization
JSON serialization
pickle serialization
Completeness profiles
Basis set optimization with chemtools
Optimization of even tempered parameters at the Hartree-Fock level for Be atom
Optimization of diffuse functions for
cc-pvdz
for Be
Optimization of tight functions for cc-pvdz Be
Optimization of mid-bond function exponents
Molpro tutorial
Molpro wrapper
Parsing the results
Gamess(US) tutorial
GamessUS wrapper
Parsing the results
Jupyter Notebooks
¶
The tutorials are also avaiable as
Jupyter
notebooks:
BasisSet
Basis set optimization
Gamess(US) wrapper
Molpro wrapper
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