MCEND basis set library

This is the library that contains the MCEND basis sets. The basis sets were generated using [Psi4] and Python scripts as included in the MCEND-tools repository.

Since MCEND is an electron-nuclead dynamics package, the basis sets that are used contain electronic and nuclear degrees of freedom. They are therefore no electronic, but electron-nuclear basis sets, specific to the kind of molecule.

The nuclear basis is further set up on an interpolated grid using the information in the basis set library.

For any changes to the settings of nuclear or electronic basis, you need to generate a new basis set (or select one from the library).

Contents

At the moment, the basis set library contains the following basis sets. The number of remaining electronic basis functions is a result of the numerical threshold that was set to exclude numerically dependent orbitals. The overlap of the orbitals is found in the file smateigvals.n, from where the threshold can be deduced. The nuclear grid points and information about the basis set can be found in the rsp_MOLECULE and info-MOLECULE.dat files.

H₂⁺

Number of nuclear grid points	Originating electronic basis	Remaining electronic basis functions	Name of the basis set
4	cc-pVDZ	17	integrals_H2-1-2-bf17

H₂

Number of nuclear grid points	Originating electronic basis	Remaining electronic basis functions	Name of the basis set
6	STO-3G	12	integrals_H2-bf12
4	STO-3G	8	integrals_H2-bf8
4	cc-pVDZ	17	integrals_H2-g4bf17
4	aug-cc-pVDZ	27	integrals_H2-g4bf27
4	aug-cc-pVDZ	29	integrals_H2-g4bf29
4	cc-pVTZ	49	integrals_H2-g4bf49
4	aug-cc-pVTZ	66	integrals_H2-g4bf66
4	aug-cc-pVTZ	70	integrals_H2-g4bf70
6	cc-pVDZ	31	integrals_H2-g6bf31
6	aug-cc-pVDZ	43	integrals_H2-g6bf43

A further basis set, integrals_H2-g6bf107, was excluded because of the size.

HeH⁺

Number of nuclear grid points	Originating electronic basis	Remaining electronic basis functions	Name of the basis set
4	cc-pVDZ	16	integrals_HeH+-bf16
4	aug-cc-pVDZ	24	integrals_HeH+-bf24
4	cc-pVTZ	44	integrals_HeH+-bf24
4	aug-cc-pVTZ	60	integrals_HeH+-bf60

He₂

Number of nuclear grid points	Originating electronic basis	Remaining electronic basis functions	Name of the basis set
4	cc-pVDZ	16	integrals_He2-bf16
4	aug-cc-pVDZ	24	integrals_He2-bf24

BeH⁺

Number of nuclear grid points	Originating electronic basis	Remaining electronic basis functions	Name of the basis set
4	cc-pVDZ	29	integrals_BeH+-bf29
4	cc-pVDZ	29	integrals_BeH+-bf29v1a
4	cc-pVDZ	29	integrals_BeH+-bf29v1b
4	cc-pVDZ	29	integrals_BeH+-bf29v1c
4	cc-pVDZ	29	integrals_BeH+-bf29v2
4	cc-pVDZ	29	integrals_BeH+-bf29v3
4	cc-pVDZ	29	integrals_BeH+-bf29v5
4	cc-pVDZ	30	integrals_BeH+-bf30
4	cc-pVDZ	30	integrals_BeH+-bf30v4
4	cc-pVDZ	31	integrals_BeH+-bf31
4	cc-pVDZ	31	integrals_BeH+-bf31v0
4	cc-pVDZ	31	integrals_BeH+-bf31v0b
4	cc-pCVDZ	37	integrals_BeH+-bf37v4
4	cc-pCVDZ	38	integrals_BeH+-bf38

B₂

Number of nuclear grid points	Originating electronic basis	Remaining electronic basis functions	Name of the basis set
4	cc-pVDZ	55	integrals_B2-0-3-bf55

LiH

Number of nuclear grid points	Originating electronic basis	Remaining electronic basis functions	Name of the basis set
4	cc-pVDZ	40	integrals_LiH-0-1-bf40
4	STO-3G	16	integrals_LiH-bf16
4	STO-3G	24	integrals_LiH-bf24
4	6-31G**	32	integrals_LiH-bf32
4	cc-pVDZ	32	integrals_LiH-bf32_dz
4	cc-pVDZ	32	integrals_LiH-bf32_t2
4	cc-pCVDZ	39	integrals_LiH-bf39
4	cc-pVDZ	48	integrals_LiH-bf48
4	cc-pVDZ	59	integrals_LiH-bf59

Li₂

Number of nuclear grid points	Originating electronic basis	Remaining electronic basis functions	Name of the basis set
4	cc-pVDZ	40	integrals_Li2-bf40
4	cc-pVDZ	45	integrals_Li2-bf45_v6
4	cc-pVDZ	45	integrals_Li2-bf45_v8
4	cc-pVDZ	48	integrals_Li2-bf48

OH

Number of nuclear grid points	Originating electronic basis	Remaining electronic basis functions	Name of the basis set
4	cc-pVDZ	39	integrals_OH-0-2-bf39
4	aug-cc-pVDZ	59	integrals_OH-0-2-bf59-noreorient
4	aug-cc-pVDZ	59	integrals_OH-0-2-bf59