pyscf.gto.basis package¶

Submodules¶

pyscf.gto.basis.dyall_dz module¶

pyscf.gto.basis.dyall_qz module¶

pyscf.gto.basis.dyall_tz module¶

pyscf.gto.basis.dzp_dunning module¶

pyscf.gto.basis.faegre_dz module¶

pyscf.gto.basis.iglo3 module¶

pyscf.gto.basis.minao module¶

pyscf.gto.basis.parse_bfd_pp module¶

Parsers for basis set associated with Burkatzi-Filippi-Dolg pseudo potential

pyscf.gto.basis.parse_bfd_pp.parse(symb, basistype)¶

pyscf.gto.basis.parse_bfd_pp.parse_ecp(symb)¶

pyscf.gto.basis.parse_bfd_pp.search_seg(basisfile, symb)¶

pyscf.gto.basis.parse_gaussian module¶

Parsers for basis set in Gaussian program format

pyscf.gto.basis.parse_gaussian.load(basisfile, symb, optimize=True)¶

pyscf.gto.basis.parse_gaussian.parse(string, optimize=True)¶: Parse the basis text which is in NWChem format, return an internal basis format which can be assigned to Mole.basis Lines started with # are ignored.

pyscf.gto.basis.parse_molpro module¶

Parses for basis set in the Molpro format

pyscf.gto.basis.parse_molpro.load(basisfile, symb, optimize=True)¶

pyscf.gto.basis.parse_molpro.parse(string, optimize=True)¶

pyscf.gto.basis.parse_nwchem module¶

Parsers for basis set in the NWChem format

pyscf.gto.basis.parse_nwchem.convert_basis_to_nwchem(symb, basis)¶: Convert the internal basis format to NWChem format string

pyscf.gto.basis.parse_nwchem.convert_ecp_to_nwchem(symb, ecp)¶: Convert the internal ecp format to NWChem format string

pyscf.gto.basis.parse_nwchem.load(basisfile, symb, optimize=True)¶

pyscf.gto.basis.parse_nwchem.load_ecp(basisfile, symb)¶

pyscf.gto.basis.parse_nwchem.optimize_contraction(basis)¶

Search the basis segments which have the same exponents then merge them to the general contracted sets.

Note the difference to the function to_general_contraction(). The return value of this function may still have multiple segments for each angular moment section.

pyscf.gto.basis.parse_nwchem.parse(string, symb=None, optimize=True)¶

Parse the basis text which is in NWChem format. Return an internal basis format which can be assigned to attribute Mole.basis Empty lines, or the lines started with #, or the lines of “BASIS SET” and “END” will be ignored are ignored.

Args:

string : A string in NWChem basis format. Empty links and the lines of “BASIS SET” and “END” will be ignored

Kwargs:

optimizeOptimize basis contraction. Convert the segment contracted: basis to the general contracted basis.

Examples:

>>> mol = gto.Mole()
>>> mol.basis = {'O': gto.basis.parse("""
... #BASIS SET: (6s,3p) -> [2s,1p]
... C    S
...      71.6168370              0.15432897
...      13.0450960              0.53532814
...       3.5305122              0.44463454
... C    SP
...       2.9412494             -0.09996723             0.15591627
...       0.6834831              0.39951283             0.60768372
...       0.2222899              0.70011547             0.39195739
... """)}

>>> gto.basis.parse("""
... He    S
...      13.6267000              0.1752300
...       1.9993500              0.8934830
...       0.3829930              0.0000000
... He    S
...      13.6267000              0.0000000
...       1.9993500              0.0000000
...       0.3829930              1.0000000
... """, optimize=True)
[[0, [13.6267, 0.17523, 0.0], [1.99935, 0.893483, 0.0], [0.382993, 0.0, 1.0]]]

pyscf.gto.basis.parse_nwchem.parse_ecp(string, symb=None)¶

pyscf.gto.basis.parse_nwchem.remove_zero(basis)¶: Remove exponents if their contraction coefficients are all zeros.

pyscf.gto.basis.parse_nwchem.to_general_contraction(basis)¶

Segmented contracted basis -> general contracted basis.

Combine multiple basis segments to one segment for each angular moment section.

Examples:

>>> gto.contract(gto.uncontract(gto.load('sto3g', 'He')))
[[0, [6.36242139, 1.0, 0.0, 0.0], [1.158923, 0.0, 1.0, 0.0], [0.31364979, 0.0, 0.0, 1.0]]]

Module contents¶

pyscf.gto.basis.load(filename_or_basisname, symb, optimize=False)¶

Convert the basis of the given symbol to internal format

Args:

filename_or_basisnamestr: Case insensitive basis set name. Special characters will be removed. or a string of “path/to/file” which stores the basis functions
symbstr: Atomic symbol, Special characters will be removed.

Examples:

Load STO 3G basis of carbon to oxygen atom

>>> mol = gto.Mole()
>>> mol.basis = {'O': load('sto-3g', 'C')}

pyscf.gto.basis.load_ecp(filename_or_basisname, symb)¶: Convert the basis of the given symbol to internal format

pyscf.gto.basis.parse(string, symb=None, optimize=False)¶

Parse the basis text which is in NWChem format. Return an internal basis format which can be assigned to attribute Mole.basis Empty lines, or the lines started with #, or the lines of “BASIS SET” and “END” will be ignored are ignored.

Args:

string : A string in NWChem basis format. Empty links and the lines of “BASIS SET” and “END” will be ignored

Kwargs:

optimizeOptimize basis contraction. Convert the segment contracted: basis to the general contracted basis.

Examples:

>>> mol = gto.Mole()
>>> mol.basis = {'O': gto.basis.parse("""
... #BASIS SET: (6s,3p) -> [2s,1p]
... C    S
...      71.6168370              0.15432897
...      13.0450960              0.53532814
...       3.5305122              0.44463454
... C    SP
...       2.9412494             -0.09996723             0.15591627
...       0.6834831              0.39951283             0.60768372
...       0.2222899              0.70011547             0.39195739
... """)}

>>> gto.basis.parse("""
... He    S
...      13.6267000              0.1752300
...       1.9993500              0.8934830
...       0.3829930              0.0000000
... He    S
...      13.6267000              0.0000000
...       1.9993500              0.0000000
...       0.3829930              1.0000000
... """, optimize=True)
[[0, [13.6267, 0.17523, 0.0], [1.99935, 0.893483, 0.0], [0.382993, 0.0, 1.0]]]

pyscf.gto.basis.parse_ecp(string, symb=None)¶