.. include:: autodoc_abbr_options_c.rst .. index:: basis set; available by family .. _`sec:basisBuiltIn`: ========== Basis Sets ========== Basis sets in |PSIfour| are Gaussian functions (not Slater-type functions or plane waves), all-electron [no effective core potentials (ECPs)], and of Gaussian94 format (for ease of export from `EMSL `_). Both spherical harmonic (5D/7F) and Cartesian (6D/10F) Gaussian functions are supported, but their mixtures are not, neither within a basis set (*e.g.*, 6D/7F) nor within a calculation (*e.g.*, cartesian for the orbital basis and spherical for the fitting basis). For built-in basis sets, the correct ``spherical``/``cartesian`` value for |globals__puream| is set internally from the orbital basis. * :ref:`Specifying basis sets ` * Built-in basis sets by family (below) * :ref:`Built-in basis sets by element ` * :ref:`User-Defined basis sets ` * :ref:`Auxiliary bases for built-in orbital basis sets ` Tables :ref:`Pople `, :ref:`Dunning `, :ref:`Dunning (Douglas-Kroll) `, and :ref:`Other ` summarize the orbital basis sets available in |PSIfour|. These tables are arranged so that columns indicate degree of augmentation by diffuse functions (generally necessary for anions, excited states, and noncovalent interactions) and DTQ56 indicate the :math:`X\;=\zeta` levels available. Several intermediate levels of diffuse space between the customary non-augmented and augmented versions have been supplied for each basis set, including heavy-augmented and Truhlar's [Papajak:2011:10]_ calendar truncations described in Table :ref:`Months Bases `. Fitting bases in Tables :ref:`JKFIT `, :ref:`RI `, and :ref:`DUAL ` are available for methods incorporating density-fitting or dual-basis approximations. JKFIT sets are appropriate for fitting :math:`(oo|`\ -type products, such as encountered in SCF theory and the electrostatics/exchange terms of SAPT. RI sets are appropriate for fitting :math:`(ov|`\ -type products, such as encountered in MP2 and most SAPT terms. Citations for basis sets can be found in their definition files at :source:`lib/basis` in the source. For basis set availability by element and the default value for keyword |globals__puream|, consult Appendix :ref:`apdx:basisElement`. | | .. _`table:basisPopleOrbital`: .. table:: Summary of Pople-style orbital basis sets available in |PSIfour| [#f1]_ +-----------------+--------------+------------------+---------------+-------------------+----------------+ | no diffuse | heavy-augmented | augmented | +-----------------+--------------+------------------+---------------+-------------------+----------------+ | basis set | [alias] | basis set | [alias] | basis set | [alias] | +=================+==============+==================+===============+===================+================+ | STO-3G | | | | | | +-----------------+--------------+------------------+---------------+-------------------+----------------+ | 3-21G | | | | | | +-----------------+--------------+------------------+---------------+-------------------+----------------+ +-----------------+--------------+------------------+---------------+-------------------+----------------+ | 6-31G | | 6-31+G | | 6-31++G | | +-----------------+--------------+------------------+---------------+-------------------+----------------+ | 6-31G(d) | [6-31G\*] | 6-31+G(d) | [6-31+G\*] | 6-31++G(d) | [6-31++G\*] | +-----------------+--------------+------------------+---------------+-------------------+----------------+ | 6-31G(d_p) | [6-31G\*\*] | 6-31+G(d_p) | [6-31+G\*\*] | 6-31++G(d_p) | [6-31++G\*\*] | +-----------------+--------------+------------------+---------------+-------------------+----------------+ +-----------------+--------------+------------------+---------------+-------------------+----------------+ | 6-311G | | 6-311+G | | 6-311++G | | +-----------------+--------------+------------------+---------------+-------------------+----------------+ | 6-311G(d) | [6-311G\*] | 6-311+G(d) | [6-311+G\*] | 6-311++G(d) | [6-311++G\*] | +-----------------+--------------+------------------+---------------+-------------------+----------------+ | 6-311G(d_p) | [6-311G\*\*] | 6-311+G(d_p) | [6-311+G\*\*] | 6-311++G(d_p) | [6-311++G\*\*] | +-----------------+--------------+------------------+---------------+-------------------+----------------+ | 6-311G(2d) | | 6-311+G(2d) | | 6-311++G(2d) | | +-----------------+--------------+------------------+---------------+-------------------+----------------+ | 6-311G(2d_p) | | 6-311+G(2d_p) | | 6-311++G(2d_p) | | +-----------------+--------------+------------------+---------------+-------------------+----------------+ | 6-311G(2d_2p) | | 6-311+G(2d_2p) | | 6-311++G(2d_2p) | | +-----------------+--------------+------------------+---------------+-------------------+----------------+ | 6-311G(2df) | | 6-311+G(2df) | | 6-311++G(2df) | | +-----------------+--------------+------------------+---------------+-------------------+----------------+ | 6-311G(2df_p) | | 6-311+G(2df_p) | | 6-311++G(2df_p) | | +-----------------+--------------+------------------+---------------+-------------------+----------------+ | 6-311G(2df_2p) | | 6-311+G(2df_2p) | | 6-311++G(2df_2p) | | +-----------------+--------------+------------------+---------------+-------------------+----------------+ | 6-311G(2df_2pd) | | 6-311+G(2df_2pd) | | 6-311++G(2df_2pd) | | +-----------------+--------------+------------------+---------------+-------------------+----------------+ | 6-311G(3df) | | 6-311+G(3df) | | 6-311++G(3df) | | +-----------------+--------------+------------------+---------------+-------------------+----------------+ | 6-311G(3df_p) | | 6-311+G(3df_p) | | 6-311++G(3df_p) | | +-----------------+--------------+------------------+---------------+-------------------+----------------+ | 6-311G(3df_2p) | | 6-311+G(3df_2p) | | 6-311++G(3df_2p) | | +-----------------+--------------+------------------+---------------+-------------------+----------------+ | 6-311G(3df_2pd) | | 6-311+G(3df_2pd) | | 6-311++G(3df_2pd) | | +-----------------+--------------+------------------+---------------+-------------------+----------------+ | 6-311G(3df_3pd) | | 6-311+G(3df_3pd) | | 6-311++G(3df_3pd) | | +-----------------+--------------+------------------+---------------+-------------------+----------------+ | | .. _`table:basisMonths`: .. table:: Levels of truncation for diffuse functions in standard basis sets +--------------------------+--------------------------------------------------------------------------------------+--------------------------------------------+------------------+------------------+------------------+ | augmentation level | angular momenta in the diffuse space [#f4]_ | valid basis sets | +--------------------------+--------------------------------------------------------------------------------------+--------------------------------------------+------------------+------------------+------------------+ | | Li-Kr main group | H & He | D\ :math:`\zeta` | T\ :math:`\zeta` | Q\ :math:`\zeta` | +==========================+======================================================================================+============================================+==================+==================+==================+ | aug-cc-pVXZ | s, p, :math:`\cdots`, :math:`\ell_{max}-2`, :math:`\ell_{max}-1`, :math:`\ell_{max}` | s, p, :math:`\cdots`, :math:`\ell_{max}-1` | aDZ | aTZ | aQZ | +--------------------------+--------------------------------------------------------------------------------------+--------------------------------------------+------------------+------------------+------------------+ | heavy-aug-cc-pVXZ [#f2]_ | s, p, :math:`\cdots`, :math:`\ell_{max}-2`, :math:`\ell_{max}-1`, :math:`\ell_{max}` | | haDZ | haTZ | haQZ | +--------------------------+--------------------------------------------------------------------------------------+--------------------------------------------+------------------+------------------+------------------+ | jun-cc-pVXZ | s, p, :math:`\cdots`, :math:`\ell_{max}-2`, :math:`\ell_{max}-1` | | jaDZ | jaTZ | jaQZ | +--------------------------+--------------------------------------------------------------------------------------+--------------------------------------------+------------------+------------------+------------------+ | may-cc-pVXZ | s, p, :math:`\cdots`, :math:`\ell_{max}-2` | | | maTZ | maQZ | +--------------------------+--------------------------------------------------------------------------------------+--------------------------------------------+------------------+------------------+------------------+ | :math:`\cdots` | s, p | | | | aaQZ | +--------------------------+--------------------------------------------------------------------------------------+--------------------------------------------+------------------+------------------+------------------+ | cc-pVXZ | | | DZ | TZ | QZ | +--------------------------+--------------------------------------------------------------------------------------+--------------------------------------------+------------------+------------------+------------------+ | | .. _`table:basisDunningOrbital`: .. table:: Summary of Dunning orbital basis sets available in |PSIfour| +---------------+------------+-----+-----+-----+------+-------+------------------+-------+-------+ | basis set | no diffuse | feb | mar | apr | may | jun | heavy-aug [#f2]_ | aug | d-aug | +===============+============+=====+=====+=====+======+=======+==================+=======+=======+ | cc-pVXZ | DTQ56 | 6 | 56 | Q56 | TQ56 | DTQ56 | DTQ56 | DTQ56 | DTQ56 | +---------------+------------+-----+-----+-----+------+-------+------------------+-------+-------+ | cc-pV(X+d)Z | DTQ56 | 6 | 56 | Q56 | TQ56 | DTQ56 | DTQ56 | DTQ56 | DTQ56 | +---------------+------------+-----+-----+-----+------+-------+------------------+-------+-------+ | cc-pCVXZ | DTQ56 | 6 | 56 | Q56 | TQ56 | DTQ56 | DTQ56 | DTQ56 | DTQ56 | +---------------+------------+-----+-----+-----+------+-------+------------------+-------+-------+ | cc-pCV(X+d)Z | DTQ56 | 6 | 56 | Q56 | TQ56 | DTQ56 | DTQ56 | DTQ56 | DTQ56 | +---------------+------------+-----+-----+-----+------+-------+------------------+-------+-------+ | cc-pwCVXZ | DTQ5 | | 5 | Q5 | TQ5 | DTQ5 | DTQ5 | DTQ5 | DTQ5 | +---------------+------------+-----+-----+-----+------+-------+------------------+-------+-------+ | cc-pwCV(X+d)Z | DTQ5 | | 5 | Q5 | TQ5 | DTQ5 | DTQ5 | DTQ5 | DTQ5 | +---------------+------------+-----+-----+-----+------+-------+------------------+-------+-------+ | | .. _`table:basisDunningDK`: .. table:: Summary of Dunning Douglas-Kroll orbital basis sets available in |PSIfour| +------------------+------------+-----+-----+-----+-----+-----+------------------+--------+-------+ | basis set | no diffuse | feb | mar | apr | may | jun | heavy-aug [#f2]_ | aug | d-aug | +==================+============+=====+=====+=====+=====+=====+==================+========+=======+ | cc-pVXZ-DK | DTQ5 | | | | | | DTQ5 | DTQ5 | | +------------------+------------+-----+-----+-----+-----+-----+------------------+--------+-------+ | cc-pV(X+d)Z-DK | | | | | | | | | | +------------------+------------+-----+-----+-----+-----+-----+------------------+--------+-------+ | cc-pCVXZ-DK | DTQ5 | | | | | | DTQ5 | DTQ5 | | +------------------+------------+-----+-----+-----+-----+-----+------------------+--------+-------+ | cc-pCV(X+d)Z-DK | | | | | | | | | | +------------------+------------+-----+-----+-----+-----+-----+------------------+--------+-------+ | cc-pwCVXZ-DK | --TQ5 | | | | | | --TQ5 | --TQ5 | | +------------------+------------+-----+-----+-----+-----+-----+------------------+--------+-------+ | cc-pwCV(X+d)Z-DK | | | | | | | | | | +------------------+------------+-----+-----+-----+-----+-----+------------------+--------+-------+ | | .. _`table:basisDunningJKFIT`: .. table:: Summary of Dunning JK-fitting basis sets available in |PSIfour| +------------------------+------------+-----+-----+-----+-----+-----+------------------+------+-------+ | basis set | no diffuse | feb | mar | apr | may | jun | heavy-aug [#f2]_ | aug | d-aug | +========================+============+=====+=====+=====+=====+=====+==================+======+=======+ | cc-pVXZ-JKFIT [#f3]_ | DTQ5 | | 5 | Q5 | TQ5 | DTQ5| DTQ5 | DTQ5 | | +------------------------+------------+-----+-----+-----+-----+-----+------------------+------+-------+ | cc-pV(X+d)Z-JKFIT | DTQ5 | | 5 | Q5 | TQ5 | DTQ5| DTQ5 | DTQ5 | | +------------------------+------------+-----+-----+-----+-----+-----+------------------+------+-------+ | cc-pCVXZ-JKFIT [#f3]_ | | | | | | | | | | +------------------------+------------+-----+-----+-----+-----+-----+------------------+------+-------+ | cc-pCV(X+d)Z-JKFIT | | | | | | | | | | +------------------------+------------+-----+-----+-----+-----+-----+------------------+------+-------+ | cc-pwCVXZ-JKFIT [#f3]_ | | | | | | | | | | +------------------------+------------+-----+-----+-----+-----+-----+------------------+------+-------+ | cc-pwCV(X+d)Z-JKFIT | | | | | | | | | | +------------------------+------------+-----+-----+-----+-----+-----+------------------+------+-------+ | | .. _`table:basisDunningMP2FIT`: .. table:: Summary of Dunning MP2-fitting basis sets available in |PSIfour| +------------------+------------+-----+-----+-----+------+-------+------------------+-------+-------+ | basis set | no diffuse | feb | mar | apr | may | jun | heavy-aug [#f2]_ | aug | d-aug | +==================+============+=====+=====+=====+======+=======+==================+=======+=======+ | cc-pVXZ-RI | DTQ56 | 6 | 56 | Q56 | TQ56 | DTQ56 | DTQ56 | DTQ56 | | +------------------+------------+-----+-----+-----+------+-------+------------------+-------+-------+ | cc-pV(X+d)Z-RI | DTQ56 | 6 | 56 | Q56 | TQ56 | DTQ56 | DTQ56 | DTQ56 | | +------------------+------------+-----+-----+-----+------+-------+------------------+-------+-------+ | cc-pCVXZ-RI | | | | | | | | | | +------------------+------------+-----+-----+-----+------+-------+------------------+-------+-------+ | cc-pCV(X+d)Z-RI | | | | | | | | | | +------------------+------------+-----+-----+-----+------+-------+------------------+-------+-------+ | cc-pwCVXZ-RI | DTQ5 | | 5 | Q5 | TQ5 | DTQ5 | DTQ5 | DTQ5 | | +------------------+------------+-----+-----+-----+------+-------+------------------+-------+-------+ | cc-pwCV(X+d)Z-RI | DTQ5 | | 5 | Q5 | TQ5 | DTQ5 | DTQ5 | DTQ5 | | +------------------+------------+-----+-----+-----+------+-------+------------------+-------+-------+ | | .. _`table:basisDunningDUAL`: .. table:: Summary of Dunning dual-basis helper basis sets available in |PSIfour| +----------------------+------------+-----+-----+-----+-----+-----+------------------+-----+-------+ | basis set | no diffuse | feb | mar | apr | may | jun | heavy-aug [#f2]_ | aug | d-aug | +======================+============+=====+=====+=====+=====+=====+==================+=====+=======+ | cc-pVXZ-DUAL | TQ | | | | | | TQ | DTQ | | +----------------------+------------+-----+-----+-----+-----+-----+------------------+-----+-------+ | cc-pV(X+d)Z-DUAL | | | | | | | | | | +----------------------+------------+-----+-----+-----+-----+-----+------------------+-----+-------+ | cc-pCVXZ-DUAL | | | | | | | | | | +----------------------+------------+-----+-----+-----+-----+-----+------------------+-----+-------+ | cc-pCV(X+d)Z-DUAL | | | | | | | | | | +----------------------+------------+-----+-----+-----+-----+-----+------------------+-----+-------+ | cc-pwCVXZ-DUAL | | | | | | | | | | +----------------------+------------+-----+-----+-----+-----+-----+------------------+-----+-------+ | cc-pwCV(X+d)Z-DUAL | | | | | | | | | | +----------------------+------------+-----+-----+-----+-----+-----+------------------+-----+-------+ | | .. _`table:basisOther`: .. table:: Summary of other orbital basis sets available in |PSIfour| +--------------+-------------+----------------+ | Karlsruhe | other | +--------------+-------------+----------------+ | no diffuse | augmented | | +==============+=============+================+ | def2-SV(P) | | DZP | +--------------+-------------+----------------+ | def2-SVP | def2-SVPD | TZ2P | +--------------+-------------+----------------+ | def2-TZVP | def2-TZVPD | TZ2PF | +--------------+-------------+----------------+ | def2-TZVPP | def2-TZVPPD | Sadlej-LPol-ds | +--------------+-------------+----------------+ | def2-QZVP | def2-QZVPD | Sadlej-LPol-dl | +--------------+-------------+----------------+ | def2-QZVPP | def2-QZVPPD | Sadlej-LPol-fs | +--------------+-------------+----------------+ | | | Sadlej-LPol-fl | +--------------+-------------+----------------+ | | .. rubric:: Footnotes .. [#f1] Absolutely no commas are allowed in basis set specification. Use the underscore character instead. .. [#f2] The heavy-aug-cc-\ *stub* and jul-cc-\ *stub* basis sets are identical. .. [#f3] The JKFIT basis sets are designed in the cc-\ *stub*\ (X+d)Z framework that includes an additional set of *d*-fuctions for second-row *p*-block elements. Identical basis sets with the cc-\ *stub*\ XZ-JKFIT label are provided for convenience. .. [#f4] D\ :math:`\zeta` has :math:`\ell_{max}=2` or d. T\ :math:`\zeta` has :math:`\ell_{max}=3` or f. Q\ :math:`\zeta` has :math:`\ell_{max}=4` or g, *etc*.