DOI: 10.5281/zenodo.4584706
title: Focal-point approach with pair-specific cusp correction for coupled-cluster theory: supplementary material

description: <strong>Introduction</strong> This repository contains simulation results of molecular quantum chemical calculation. These are CCSD(T) calculations obtained with different quantum chemical program packages (TURBOMOLE, PSI4, NWCHEM, cc4s). Data is given for the aug-cc-pVXZ basis set family (AVXZ). Note that for all calculations, the HF groundstate energy between <code>TURBOMOLE</code>, <code>NWCHEM</code>, and <code>PSI4</code> agree better than 1.5E-5 Hartree. <strong>Molecular geometries</strong> The employed molecular geometries can be found in this publication. The list of studied systems can be found in the following file: <code>jcp_systems.dat</code> Chemical reactions list Lists of reactions analysed in the given publication <code>list.closedshell</code> <code>list.openshell</code> <code>list.atomization</code> <code>list.ip</code> <code>list.ea</code> <strong><code>PSI4</code> calculations output</strong> The stdout of <code>PSI4</code> calculations for the given set of molecules is also included in this repository. For techncical reasons two independent calculations were necessary for the evaluation of the PPL-contribution and for the conventional CCSD(T) calculation. For the evaluation of the PPL-contribution the <code>PSI4</code>-code has been modified (see this publication): <code>psi4_ppl_data/</code> <code>psi4_triples_data/</code> <strong>Calculated energies</strong> All extracted energy contributions of the individual molecules for different basis sets from <code>PSI4</code>, <code>TURBOMOLE</code> (f12…), and <code>NWCHEM+cc4s are given in Hartree units.</code> <strong><code>PSI4</code></strong> HF, CCSD, MP2, PPL, REST, and (T) contributions are given. Values are given for AVDZ-AV6Z, as well as the extrapolated values. The data is found in the directory - <code>psi4/</code> <strong><code>TURBOMOLE</code></strong> Given is the CCSD and MP2 correlation energy, as well as the total CCSD energy including HF. Results are given for f12*, f12a, and f12b energies. In addition, the <code>PSI4</code> energies are also provided in these files: [56]-extrapolated values are given for CCSD and MP2. (Total energy reads: HF@6z + [56]-ccsd) <code>f12dz_gamma1.0/</code> <code>f12tz_gamma1.0/</code> <code>f12qz_gamma1.0/</code> <code>f12dz_gamma1.4/</code> <code>f12tz_gamma1.4/</code> <code>f12qz_gamma1.4/</code> <strong><code>NWCHEM+CC4S</code></strong> HF orbitals are taken from <code>NwChem</code> and used for CCSD calculations using the code <code>cc4s</code>. The number of natural orbitals per occupied orbital is given in the first column. nwXz means that all possible virtual orbitals are used. The reference (Ref) is the [56] <code>PSI4</code> energy. Hartree Fock 6Z values are also provided, as taken from <code>PSI4</code> Hartree Fock QZ/5Z values are taken from <code>NwChem</code> In <code>*_ppl</code> CCSD, PPL, MP2, and REST energies are given. Further shown are corrected ppl values (CPPL), and the (T) energies. <code>noqz/</code> <code>no5z/</code>
description: The authors thankfully acknowledge support and funding from the European Research Council (ERC) under the European Unions Horizon 2020 research and innovation program (Grant Agreement No 715594). The computational results presented have been achieved in part using the Vienna Scientific Cluster (VSC).