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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

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