The nature of the SCF basis set superposition error. Application of the indirect counterpoise method in polyatomic van der Waals molecules

Tolosa, S.; Esperilla, J.J.; Espinosa, J.; Valle, Fernando

doi:10.1016/0301-0104(88)87107-6

Cited by 15 publications

References 22 publications

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Overestimation of the coupling component in the CP technique. Application of the indirect counterpoise correction to the H₂OHF hydrogen‐bonded system

1990

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An extension of the Indirect Counterpoise (ICP) method, proposed in previous work, has been applied to the H 2 0 -HF hydrogen-bonded system. The new version, which introduces important numerical changes is called EICP (Extended Indirect Counterpoise method). In their framework, the nonnegligible overestimation of the Counterpoise correction (CP) of Boys and Bernardi in the coupling component (MIX) of the interaction energy, computed via the Kitaura and Morokuma method is studied. Several basis sets, BS, were used to describe the oxygen, fluorine and hydrogen atoms that constitute the complex. The EICP results leads to more coherent values with the uncorrected energy than with the CP correction, which seems to be significantly affected by the size and type of the basis set used (especially for minimal basis sets).

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Overestimation of the coupling component in the CP technique. Application of the indirect counterpoise correction to the H₂OHF hydrogen‐bonded system

1990

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The effect of diffuse functions on minimal basis set superposition errors for H‐bonded dimers

Alagona¹,

Ghio²

1990

J Comput Chem

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The effect of the addition of diffuse functions of sp type on the first row atoms (andlor of d type on phosphorus) to a MINI-1 minimal basis set is evaluated by comparing the SCF description of the interaction energy and its decomposition, counterpoise (CP) corrected and uncorrected for basis set superposition errors (BSSEs), with that produced by extended basis sets (6-31G** and 3-21G+) as well as by basis sets (6-31G** + VPs and 6-31G** + VPs (2d)S), previously successfully tested, designed to minimize the BSSE. The systems considered are a few anions (F-, HCOO-, H2PO;) H-bonded to water; the basis set performance on a different geometry (bifurcated instead of linear) of the phosphate-water adduct was also considered. An additional comparison with the interaction energy in a neutral dimer, (HF),, was carried out. The addition of diffuse functions to the MINI-1 basis set, instead of resorting to extended basis sets, seems to be a sensible choice for anions. The equilibrium distance is shifted towards the reference basis set value at the CP corrected level as well as at the uncorrected one. The spread of the energy due to the basis set is hardly distinguishable when the CP corrected values are plotted. The description of the interaction energy in dimers involving phosphorus is improved using d type diffuse functions.

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Computation of spectroscopic properties of van der Waals systems from post‐SCF ab initio potentials including the EICP alternative counterpoise technique

1991

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The basis set superposition error (BSSE) is studied using the Counterpoise (CP) technique at SCF and post-SCF level in weakly bonded systems, with the aim of making manifest the overestimate introduced by the Boys and Bernardi method which does not facilitate a valid ab initio construction of potentials in van der Waals systems. The results show that the excess correction introduced by the CP method is to a large extent corrected using the version called the Indirect Counterpoise (ICP) method. The extension of this method to the exchange-polarization and exchange-charge transfer coupling terms provides good ab initio potentials from which quite satisfactory spectroscopic properties can be extracted.

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The nature of the SCF basis set superposition error. Application of the indirect counterpoise method in polyatomic van der Waals molecules

Cited by 15 publications

References 22 publications

Overestimation of the coupling component in the CP technique. Application of the indirect counterpoise correction to the H₂OHF hydrogen‐bonded system

Overestimation of the coupling component in the CP technique. Application of the indirect counterpoise correction to the H₂OHF hydrogen‐bonded system

The effect of diffuse functions on minimal basis set superposition errors for H‐bonded dimers

Computation of spectroscopic properties of van der Waals systems from post‐SCF ab initio potentials including the EICP alternative counterpoise technique

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The nature of the SCF basis set superposition error. Application of the indirect counterpoise method in polyatomic van der Waals molecules

Cited by 15 publications

References 22 publications

Overestimation of the coupling component in the CP technique. Application of the indirect counterpoise correction to the H2OHF hydrogen‐bonded system

Overestimation of the coupling component in the CP technique. Application of the indirect counterpoise correction to the H2OHF hydrogen‐bonded system

The effect of diffuse functions on minimal basis set superposition errors for H‐bonded dimers

Computation of spectroscopic properties of van der Waals systems from post‐SCF ab initio potentials including the EICP alternative counterpoise technique

Contact Info

Product

Resources

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Overestimation of the coupling component in the CP technique. Application of the indirect counterpoise correction to the H₂OHF hydrogen‐bonded system

Overestimation of the coupling component in the CP technique. Application of the indirect counterpoise correction to the H₂OHF hydrogen‐bonded system