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intrinsic_basis_bonding_analysis_iao_ibo [2026/01/29 12:00] – typos dollintrinsic_basis_bonding_analysis_iao_ibo [2026/01/29 12:05] (current) – fix link doll
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   {put,xml,'orbs.xml'; orbital,2103.2; keepspherical; skipvirt}   {put,xml,'orbs.xml'; orbital,2103.2; keepspherical; skipvirt}
 </code> </code>
-Recommended programs for visualization include IboView (http:%%//%%www.iboview.org) and the current and upcoming versions of jmol and jsmol (http:%%//%%chemapps.stolaf.edu/jmol/).+Recommended programs for visualization include IboView (http:%%//%%www.iboview.org) and the current and upcoming versions of jmol and  [[http://chemapps.stolaf.edu/jmol/jsmol/jsmol.htm|jsmol]].
  
 Additionally, IBOs can also be used as a general choice for localized molecular orbitals (LMOs), since they are an exact representation of the input determinant wave function (i.e., IBOs are related to canonical occupied orbitals by a unitary transformation). IBOs are a particularly good choice for local correlation methods, since they are both very stable (also in the presence of diffuse basis sets, unlike Pipek-Mezey orbitals) and very fast to compute (faster even than Pipek-Mezey or Boys orbitals). If used as input to subsequent correlation calculations, the //FREEZECORE// directive should be used (see below). Additionally, IBOs can also be used as a general choice for localized molecular orbitals (LMOs), since they are an exact representation of the input determinant wave function (i.e., IBOs are related to canonical occupied orbitals by a unitary transformation). IBOs are a particularly good choice for local correlation methods, since they are both very stable (also in the presence of diffuse basis sets, unlike Pipek-Mezey orbitals) and very fast to compute (faster even than Pipek-Mezey or Boys orbitals). If used as input to subsequent correlation calculations, the //FREEZECORE// directive should be used (see below).