Available functionals and basis sets ==================================== In the following sections, we provide lists of the basis sets and density functional theory (:term:`DFT`) functionals that are available in QDK/Chemistry's built-in implementations. Additional features may be available through plugins; see the :ref:`Plugins ` documentation for more information. .. _available_basis_sets: Available basis sets -------------------- The following keywords are supported for the corresponding basis sets: .. hlist:: :columns: 3 - ``3-21g`` - ``4-31g`` - ``5-21g`` - ``6-21g`` - ``6-31++g`` - ``6-31++g*`` - ``6-31++g**`` - ``6-31++g**-j`` - ``6-31+g`` - ``6-31+g*`` - ``6-31+g*-j`` - ``6-31+g**`` - ``6-311++g`` - ``6-311++g(2d,2p)`` - ``6-311++g(3df,3pd)`` - ``6-311++g*`` - ``6-311++g**`` - ``6-311++g**-j`` - ``6-311+g`` - ``6-311+g(2d,p)`` - ``6-311+g*`` - ``6-311+g*-j`` - ``6-311+g**`` - ``6-311g`` - ``6-311g(2df,2pd)`` - ``6-311g(d,p)`` - ``6-311g-j`` - ``6-311g*`` - ``6-311g**`` - ``6-311xxg(d,p)`` - ``6-31g`` - ``6-31g(2df,p)`` - ``6-31g(3df,3pd)`` - ``6-31g(d,p)`` - ``6-31g-j`` - ``6-31g*`` - ``6-31g**`` - ``ano-pv5z`` - ``ano-pvdz`` - ``ano-pvqz`` - ``ano-pvtz`` - ``ano-r`` - ``ano-r0`` - ``ano-r1`` - ``ano-r2`` - ``ano-r3`` - ``ano-rcc`` - ``ano-rcc-mb`` - ``ano-rcc-vdz`` - ``ano-rcc-vdzp`` - ``ano-rcc-vqzp`` - ``ano-rcc-vtz`` - ``ano-rcc-vtzp`` - ``ano-vt-dz`` - ``ano-vt-qz`` - ``ano-vt-tz`` - ``apr-cc-pv(q+d)z`` - ``aug-ano-pv5z`` - ``aug-ano-pvdz`` - ``aug-ano-pvqz`` - ``aug-ano-pvtz`` - ``aug-cc-pcv5z`` - ``aug-cc-pcvdz`` - ``aug-cc-pcvqz`` - ``aug-cc-pcvtz`` - ``aug-cc-pv(5+d)z`` - ``aug-cc-pv(d+d)z`` - ``aug-cc-pv(q+d)z`` - ``aug-cc-pv(t+d)z`` - ``aug-cc-pv5z`` - ``aug-cc-pv5z-pp`` - ``aug-cc-pv6z`` - ``aug-cc-pv7z`` - ``aug-cc-pvdz`` - ``aug-cc-pvdz-pp`` - ``aug-cc-pvqz`` - ``aug-cc-pvqz-pp`` - ``aug-cc-pvtz`` - ``aug-cc-pvtz-j`` - ``aug-cc-pvtz-pp`` - ``aug-cc-pwcv5z`` - ``aug-cc-pwcv5z-pp`` - ``aug-cc-pwcvdz`` - ``aug-cc-pwcvdz-pp`` - ``aug-cc-pwcvqz`` - ``aug-cc-pwcvqz-pp`` - ``aug-cc-pwcvtz`` - ``aug-cc-pwcvtz-pp`` - ``aug-ccx-5z`` - ``aug-ccx-dz`` - ``aug-ccx-qz`` - ``aug-ccx-tz`` - ``aug-mcc-pv5z`` - ``aug-mcc-pv6z`` - ``aug-mcc-pv7z`` - ``aug-mcc-pv8z`` - ``aug-mcc-pvqz`` - ``aug-mcc-pvtz`` - ``aug-pc-0`` - ``aug-pc-1`` - ``aug-pc-2`` - ``aug-pc-3`` - ``aug-pc-4`` - ``aug-pch-1`` - ``aug-pch-2`` - ``aug-pch-3`` - ``aug-pch-4`` - ``aug-pcj-0`` - ``aug-pcj-0_2006`` - ``aug-pcj-1`` - ``aug-pcj-1_2006`` - ``aug-pcj-2`` - ``aug-pcj-2_2006`` - ``aug-pcj-3`` - ``aug-pcj-3_2006`` - ``aug-pcj-4`` - ``aug-pcj-4_2006`` - ``aug-pcs-0`` - ``aug-pcs-1`` - ``aug-pcs-2`` - ``aug-pcs-3`` - ``aug-pcs-4`` - ``aug-pcseg-0`` - ``aug-pcseg-1`` - ``aug-pcseg-2`` - ``aug-pcseg-3`` - ``aug-pcseg-4`` - ``aug-pcsseg-0`` - ``aug-pcsseg-1`` - ``aug-pcsseg-2`` - ``aug-pcsseg-3`` - ``aug-pcsseg-4`` - ``aug-pcx-1`` - ``aug-pcx-2`` - ``aug-pcx-3`` - ``aug-pcx-4`` - ``aug-pv7z`` - ``aug-seg-cc-pv5z-pp`` - ``aug-seg-cc-pvdz-pp`` - ``aug-seg-cc-pvqz-pp`` - ``aug-seg-cc-pvtz-pp`` - ``aug-seg-cc-pwcv5z-pp`` - ``aug-seg-cc-pwcvdz-pp`` - ``aug-seg-cc-pwcvqz-pp`` - ``aug-seg-cc-pwcvtz-pp`` - ``cc-pcv5z`` - ``cc-pcvdz`` - ``cc-pcvqz`` - ``cc-pcvtz`` - ``cc-pv(5+d)z`` - ``cc-pv(d+d)z`` - ``cc-pv(q+d)z`` - ``cc-pv(t+d)z`` - ``cc-pv5z`` - ``cc-pv5z-pp`` - ``cc-pv6z`` - ``cc-pv8z`` - ``cc-pv9z`` - ``cc-pvdz`` - ``cc-pvdz(pt/sf/sc)`` - ``cc-pvdz(seg-opt)`` - ``cc-pvdz-pp`` - ``cc-pvqz`` - ``cc-pvqz(seg-opt)`` - ``cc-pvqz-pp`` - ``cc-pvtz`` - ``cc-pvtz(seg-opt)`` - ``cc-pvtz-pp`` - ``cc-pwcv5z`` - ``cc-pwcv5z-pp`` - ``cc-pwcvdz`` - ``cc-pwcvdz-pp`` - ``cc-pwcvqz`` - ``cc-pwcvqz-pp`` - ``cc-pwcvtz`` - ``cc-pwcvtz-pp`` - ``ccj-pv5z`` - ``ccj-pvdz`` - ``ccj-pvqz`` - ``ccj-pvtz`` - ``ccx-5z`` - ``ccx-dz`` - ``ccx-qz`` - ``ccx-tz`` - ``d-aug-cc-pv5z`` - ``d-aug-cc-pv6z`` - ``d-aug-cc-pvdz`` - ``d-aug-cc-pvqz`` - ``d-aug-cc-pvtz`` - ``def2-qzvp`` - ``def2-qzvpd`` - ``def2-qzvpp`` - ``def2-qzvppd`` - ``def2-sv(p)`` - ``def2-svp`` - ``def2-svpd`` - ``def2-tzvp`` - ``def2-tzvpd`` - ``def2-tzvpp`` - ``def2-tzvppd`` - ``dgauss-dzvp`` - ``dgauss-dzvp2`` - ``dgauss-tzvp`` - ``lanl08`` - ``lanl08(d)`` - ``lanl08(f)`` - ``lanl08+`` - ``lanl2dz`` - ``lanl2dzdp`` - ``lanl2tz`` - ``lanl2tz(f)`` - ``lanl2tz+`` - ``pv6z`` - ``pv7z`` - ``seg-cc-pv5z-pp`` - ``seg-cc-pvdz-pp`` - ``seg-cc-pvqz-pp`` - ``seg-cc-pvtz-pp`` - ``seg-cc-pwcv5z-pp`` - ``seg-cc-pwcvdz-pp`` - ``seg-cc-pwcvqz-pp`` - ``seg-cc-pwcvtz-pp`` - ``sto-2g`` - ``sto-3g`` - ``sto-3g*`` - ``sto-4g`` - ``sto-5g`` - ``sto-6g`` Available DFT functionals ------------------------- The default :term:`DFT` implementation in QDK/Chemistry uses gauxc :cite:`Petrone2018` and thus also libxc :cite:`Lehtola2018` for the evaluation of :term:`DFT` functionals. The following keywords are supported for the corresponding functionals: .. hlist:: :columns: 3 - ``hf`` - ``svwn3`` - ``svwn5`` - ``blyp`` - ``b3lyp`` - ``pbe`` - ``revpbe`` - ``pbe0`` - ``scan`` - ``r2scan`` - ``r2scanl`` - ``m062x`` - ``m06-2x`` - ``pkzb`` - ``b97d3zero`` - ``camb3lyp`` - ``cam-b3lyp`` - ``lda`` - ``m06l`` - ``m06-l`` - ``scan0`` - ``spw92`` - ``tpss`` - ``tpssh`` - ``tpss0`` - ``vwn3`` - ``vwn5`` - ``lrcwpbe`` - ``lrcwpbeh`` - ``bp86`` - ``hse03`` - ``hse06`` - ``revb3lyp`` - ``revpbe0`` - ``revtpss`` - ``revtpssh`` - ``pw91`` - ``mbeef`` - ``b3pw91`` - ``o3lyp`` - ``olyp`` - ``opbe`` - ``mpw1k`` - ``rpbe`` - ``b88`` - ``mpw91`` - ``rscan`` - ``tuned-cam-b3lyp`` - ``tunedcamb3lyp`` - ``wb97`` - ``wb97x`` - ``wb97xd3`` - ``wb97x-d3`` - ``lcwpbe`` - ``lc-wpbe`` - ``x3lyp`` - ``xlyp`` - ``bhandh`` - ``bmk`` - ``bp86vwn`` - ``pw86b95`` - ``pw86pbe`` - ``r2scan0`` - ``r2scanh`` - ``r2scan50`` - ``m05`` - ``m06`` - ``m08hx`` - ``m08-hx`` - ``m08so`` - ``m08-so`` - ``m052x`` - ``m05-2x`` - ``m06sx`` - ``m06-sx`` - ``sogga11x`` - ``m06hf`` - ``m06-hf`` - ``m11`` - ``mn12l`` - ``mn12-l`` - ``mn12sx`` - ``mn12-sx`` - ``mn15`` - ``mn15l`` - ``mn15-l`` - ``revm06l`` - ``revm06-l`` - ``slater`` - ``pbeh`` - ``mpwpw`` - ``svwn`` - ``wpbe`` .. note:: Additional functionals and differing names may be available through plugins; see the :ref:`Plugins ` documentation for more information.