**Basis-set extrapolation schemes**

*HF-SCF*

`D. Feller, The use of systematic sequences of wave functions for estimating the complete basis set, full configuration interaction limit in water, J. Chem. Phys. 98, 7059 (1993)`

`A. Halkier, T. Helgaker, P. Jørgensen, W. Klopper, and J. Olsen, Basis-set convergence of the energy in molecular Hartree–Fock calculations, Chem. Phys. Lett. 302, 437-446 (1999)`

*correlation energy*

`T. Helgaker, W. Klopper, H. Koch, and J. Noga, Basis-set convergence of correlated calculations on water, J. Chem. Phys. 106, 9639 (1997)`

*application of addivity and basis-set extrapolation schemes*

HEAT:

`A. Tajti, P.G. Szalay, A.G. Csaszar, M. Kállay, J. Gauss, E.F. Valeev, B.A. Flowers, J. Vázquez, and J.F. Stanton, HEAT: High accuracy extrapolated ab initio thermochemistry, J. Chem. Phys. 121, 11599 (2004)`

`Y.J. Bomble, J. Vázquez, M. Kállay, C. Michauk, P.G. Szalay, A.G. Csaszar, J. Gauss, and J.F. Stanton, High-accuracy extrapolated ab initio thermochemistry. II. Minor improvements to the protocol and a vital simplification, J. Chem. Phys. 125, 064108 (2006)`

`M.E. Harding, J. Vázquez, B. Ruscic, A.K. Wilson, J. Gauss, and J.F. Stanton, High-accuracy extrapolated ab initio thermochemistry. III. Additional improvements and overview, J. Chem. Phys. 128, 114111 (2008)`

` J.H. Thorpe, C.A. Lopez, T. Lam Nguyen, J.H. Baraban, D.H. Bross, B. Ruscic, and J.F. Stanton, High-accuracy extrapolated ab initio thermochemistry. IV. A modified recipe for computational efficiency, J. Chem. Phys. 150, 224102 (2019)`

Wn (n=1-4):

`J.M.L. Martin and G. de Oliveira, Towards standard methods for benchmark quality ab initio thermochemistry—W1 and W2 theory, J. Chem. Phys. 111, 1843 (1999)`

`A.D. Boese, M. Oren, O. Atasoylu, J.M.L. Martin, M. Kállay, and J. Gauss, W3 theory: Robust computational thermochemistry in the kJ/mol accuracy range, J. Chem. Phys. 120, 4129 (2004)`

`A. Karton, E. Rabinovich, J.M.L. Martin, and B. Ruscic, W4 theory for computational thermochemistry: In pursuit of confident sub-kJ/mol predictions, J. Chem. Phys. 125, 144108 (2006)`

focal-point analysis

`M. Schuurman, S.R. Muir, W.D. Allen, and H.F. Schaefer III, Toward subchemical accuracy in computational thermochemistry: Focal point analysis of the heat of formation of NCO and [H,N,C,O] isomers, J. Chem. Phys. 120, 11586 (2004)`

Feller-Peterson-Dixon (FPD) extrapolation scheme

`D. Feller, K.A. Peterson, and D.A. Dixon, A survey of factors contributing to accurate theoretical predictions of atomization energies and molecular structures, J. Chem. Phys. 129, 204105 (2008)`

*addivity schemes for gradients and geometry optimizations*

`M. Heckert, M. Kállay, and J. Gauss, Molecular equilibrium geometries based on coupled-cluster calculations including quadruple excitations, Mol. Phys. 103, 2109 (2005)`

*addivity and basis-set extrapolation schemes for gradients and geometry optimizations*

`M. Heckert, M. Kállay, D.P. Tew, W. Klopper, and J. Gauss, Basis-set extrapolation techniques for the accurate calculation of molecular equilibrium geometries using coupled-cluster theory, J. Chem. Phys. Chem. 125, 044108 (2006)`

*addivity and basis-set extrapolation schemes for the prediction of rotational constants*

`C. Puzzarini, M. Heckert, and J. Gauss, The accuracy of rotational constants predicted by high-level quantum-chemical calculations. I. molecules containing first-row atoms, J. Chem. Phys. 128, 194108 (2008)`

*addivity and basis-set extrapolation schemes for force constants and the calculation of harmonic frequencies*

`M. Heckert, Ph.D. thesis, Universität Mainz, 2006; M. Kállay and J. Gauss, to be published`