Molpro: a general‐purpose quantum chemistry program package

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Accurate Thermochemistry with Small Data Sets: A Bond Additivity Correction and Transfer Learning Approach. (2019, methodology): “All 36–38 Standard ideal gas statistical thermodynamic models were used to compute rigid rotor harmonic oscillator (RRHO) partition functions.”
Explicitly correlated local coupled‐cluster methods using pair natural orbitals (2018, methodology): “All benchmark calculations were performed using the development version(221) of MOLPRO.(190) We primarily used the ccpVTZ-F12 basis sets of Peterson et al.”
Møller-Plesset (MP2) energy correction using tensor factorization of the grid-based two-electron integrals (2014, methodology): “Traditional approaches for numerical solution of the Hartree– Fock equation are based on analytical calculation of the arising convolution-type integrals in R3 (the so-called two-electron integrals (TEI) tensor), using naturally separable Gaussian-type basis functions [17,18].”
ExoMol line lists – XVIII. The high-temperature spectrum of VO (2016, methodology): “(5) The parameter f was used to provide the correct sign and phase information appropriate to Duo and may be complex; getting the sign correct from Molpro output to Duo output is non-trivial (Patrascu et al. 2014).”