BDF-G: Gaussian function based BDF (Beijing Density Functional) program package

Chinese version: https://bdf-manual.readthedocs.io/zh_CN/latest/Introduction.html (note that this is the manual of the commercialized version of BDF, which only includes a subset of all the functionalities of BDF)

Version history

The Gaussian function based BDF program started in 2009 based on several contributions from previous group members.

Compared with other quantum chemistry programs, it mainly focuses on relativistic effects and excited-state properties of large molecules.

Currently, it is not open to everyone, since we are still trying to make it easier to use.

However, if you are interested in using it for the above problems, please contact the authors for collaboration:

• Wenjian Liu: https://www.researchgate.net/profile/Wenjian_Liu

• Bingbing Suo: https://www.researchgate.net/profile/Bingbing_Suo

• Zhendong Li: https://www.researchgate.net/profile/Zhendong_Li4

• .....

List of features

Current features

• Relativistic Hamiltonians: sf-X2C/SOMF

• R,RO,U SCF (scf): Hatree-Fock and DFT. The fragmentation-based FLMO method can speedup the calculation of very large molecules while still obtaining the exact results; the converged localized MOs (LMOs) can be obtained as a byproduct for free.

• Variants of TD-DFT (tddft), with special emphasis on open-shell TD-DFT, SOC effects at the TD-DFT level, and internal roots (e.g. core excitations) at the TD-DFT level

• MP2 (mp2) for MP2, SCS-MP2 and double hybrid functional calculations, and Local MP2 based on fragmentations

• BDFOPT (bdfopt): Geometry optimization, numerical Hessian and thermochemistry analysis

• MCSCF (mcscf): Multi-configuration self-consistent-field, including an efficient CSF-based selected CI method, iCI

• Localmo (localmo): Orbital localization by localization functionals.

• Expandmo (expandmo): imposed CAS (iCAS) and AVAS for automatic active space selection and expand molecular orbital from a small basis set into a large basis set.

• Gradient (grad and resp): SCF, DFT, TDDFT, (SA-)CASSCF analytic gradients

• Response properties (resp): DFT and TDDFT non-adiabatic coupling matrix elements, polarizabilities, hyperpolarizabilities etc.

• Numerical Gradient (numgrad): Numerical gradient for SCF, DFT, TDDFT, CCSD(T), MCSCF and Multi Reference methods in xianci module

• MOs integrals transformation (traint): MOs integrals transformation for TDDFT, MRCI, MRPT2 and other Post-HF methods.

• VGMF-CI (vgmfci): Vibrational General Mean Field Configuration interaction

• NMR (nmr): Nuclear Magnetic Resonance

• MRCISD: from uncontracted to fully internally contracted MRCI,
• MRPT2: Various MRPT2 methods include MS-NEVPT2/3, SDSPT2, SDSCI, CB-MRPT2/3

• CCSD,CCSD(T),EOM-CCSD (ccsdso): Coupled Cluster Theory developed in Sichuan University (Prof. Fan Wang).

• REM: Renormalize Exciton Method developed by Nanjing University. (Prof. Jing Ma. Prof. Haibo Ma)

• NTO analysis (tddft): Natural transition orbital analysis based on TDDFT/TDHF

• Two diabatic states coupling to calculate energy transfer and charge transfer integrals.

• Automatic fragmentation driver (autofrag) for fragmentation-based methods (FLMO, iOI)

• Real-time TD-DFT

Package developed by other groups that are interfaced or integrated into BDF

• CC with SOC ccsdso (Fan Wang)

• UND-MCSCF -- Developed by Mark Hoffman in North Dakota University
• MCCEPA
• DETCI

• Xi'an-CI Program xianci -- Developed by Zhenyi Wen, Yubin Wang, Zhengting Gan, Bingbing Suo and Yibo Lei in Northwest University

• GEBF -- Developed by Nanjing University
• dlfind
• libcint
• xcfun
• libxc

• UniMoVib (Wenli Zou)

Under development

Future development

• Large-scale DFT/TD-DFT and heterogeneous computing (Bingbing Suo)

• 2C and 4C DHF/KS (Daoling Peng)

• NMR and NSR (Yunlong Xiao)

• QM/MM (Jun Gao)

• Interface to dynamics (Jun Gao)

Recent major changes

2019.11.28: By Bingbing Suo: BDF easy input

An important progress for users. BDF now supports a simplified input style. see bdfeasyinput

Known problems

KnownProblems

Quick start

To get a quick start, please refer to the examples in bdf-pkg/tests/input/.

• Define your own basis set

• Change the amount of HF exchange in functionals

• Nonabelian symmetry

• Characters in BDF input are case insensitive. However, the name of basis set file should be capital letters such as "CC-PVDZ". The environment variables such as BDFHOME, BDF_TMPDIR, BDF_WORKDIR should be capital letters.

Programs

The following programs are listed in bdf-pkg/database/program.dat. If there is any problem or question, please contact the corresponding authors.

Source

In general, there are two kinds of folder in bdf-pkg/source. One type of folders with suffix "_util" (such as scf_util) corresponds to folders that do not contain a main program. They contain library routines shared or used by different programs. The other type of folders (such as scf) corresponds to folders which contain a main.F90 program. Source codes in these folder are compiled and linked to an executable files with the name "foldername.x" and are saved in directory bdf-pkg/bin.

Folders in bdf-pkg/source: