PUMA publications for /tag/elements%20correlation,heavyhttps://puma.ub.uni-stuttgart.de/tag/elements%20correlation,heavyPUMA RSS feed for /tag/elements%20correlation,heavy2024-03-28T19:42:51+01:00Application of explicitly correlated coupled-cluster methods to molecules containing post-3 d main group elementshttps://puma.ub.uni-stuttgart.de/bibtex/2eab8028a322c2375d6918a6d94266f34/theochemtheochem2019-03-01T15:49:41+01:00chemie werner from:alexanderdenzel elements correlation,heavy theoretische stuttgart CCSD(T)-F12,core-valence correlation,explicit theochem <span data-person-type="author" class="authorEditorList "><span><span itemtype="http://schema.org/Person" itemscope="itemscope" itemprop="author"><a title="Kirk A. Peterson" itemprop="url" href="/person/12cc522ddf7ec472bb68cfcfe470430fa/author/0"><span itemprop="name">K. Peterson</span></a></span>, </span><span><span itemtype="http://schema.org/Person" itemscope="itemscope" itemprop="author"><a title="Christine Krause" itemprop="url" href="/person/12cc522ddf7ec472bb68cfcfe470430fa/author/1"><span itemprop="name">C. Krause</span></a></span>, </span><span><span itemtype="http://schema.org/Person" itemscope="itemscope" itemprop="author"><a title="Hermann Stoll" itemprop="url" href="/person/12cc522ddf7ec472bb68cfcfe470430fa/author/2"><span itemprop="name">H. Stoll</span></a></span>, </span><span><span itemtype="http://schema.org/Person" itemscope="itemscope" itemprop="author"><a title="J. Grant Hill" itemprop="url" href="/person/12cc522ddf7ec472bb68cfcfe470430fa/author/3"><span itemprop="name">J. Hill</span></a></span>, </span> and <span><span itemtype="http://schema.org/Person" itemscope="itemscope" itemprop="author"><a title="Hans Joachim Werner" itemprop="url" href="/person/12cc522ddf7ec472bb68cfcfe470430fa/author/4"><span itemprop="name">H. Werner</span></a></span></span>. </span><span class="additional-entrytype-information"><span itemtype="http://schema.org/PublicationIssue" itemscope="itemscope" itemprop="isPartOf"><em><span itemprop="journal">Mol. Phys.</span>, </em> <em><span itemtype="http://schema.org/PublicationVolume" itemscope="itemscope" itemprop="isPartOf"><span itemprop="volumeNumber">109 </span></span>(<span itemprop="issueNumber">22</span>):
<span itemprop="pagination">2607–2623</span></em> </span>(<em><span>November 2011<meta content="November 2011" itemprop="datePublished"/></span></em>)</span>Fri Mar 01 15:49:41 CET 2019Mol. Phys.nov222607–2623{Application of explicitly correlated coupled-cluster methods to molecules containing post-3 d main group elements}1092011chemie werner from:alexanderdenzel elements correlation,heavy theoretische stuttgart CCSD(T)-F12,core-valence correlation,explicit theochem A benchmark of explicitly correlated CCSD(T)-F12 methods for the dimers Ga2, As2, Br2 and diatomic molecules AsN, BrO, HBr, GaF, GaCl, GaBr, AsF, AsCl, BrF, and BrCl is presented. Equilibrium distances, harmonic vibrational frequencies, and dissociation energies are compared with extensive conventional CCSD(T) calculations using a variety of orbital basis sets and different ans{\"{a}}tze for the explicitly correlated wavefunctions. Correlation of the 3d electrons has a strong effect, in particular on the equilibrium distances, and it is shown that this can be recovered very efficiently by the explicit correlation treatment. It is found that CCSD(T)-F12 calculations with new F12-specific cc-pVnZ-F12 basis sets give comparable accuracy to standard CCSD(T) calculations with very much larger aug-cc-pwCV(n+2)Z basis sets. The effects of higher order valence electron correlation (up to CCSDTQP) are also investigated in conventional calculations and are found to be significant in some cases.