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

Version history

The Gaussian-based BDF program started from 2009.

Citations

Historical papers about the BDF package:

W. Liu, G. Hong, D. Dai, L. Li, and M. Dolg, Theor. Chem. Acc. 96, 75 (1997).

W. Liu, F. Wang, and L. Li, J. Theor. Comput. Chem. 2, 257 (2003).

W. Liu, F. Wang, and L. Li, in Recent Advances in Relativistic Molecular Theory, Recent Advances in Computational Chemistry, Vol. 5, edited by K. Hirao and Y. Ishikawa (World Scientific, Singapore, 2004), p. 257.

W. Liu, F. Wang, and L. Li, in Encyclopedia of Computational Chemistry (electronic edition), edited by P. von Ragu\'e Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollman, H. F. Schaefer III, and P. R. Schreiner (Wiley, Chichester, UK, 2004).

Spin-adapted TD-DFT:

Zhendong Li and Wenjian Liu, “Spin-adapted open-shell random phase approximation and time-dependent density functional theory. I. Theory”, J. Chem. Phys. 133, 064106 (2010).

Zhendong Li, Wenjian Liu, Yong Zhang, and Bingbing Suo, “Spin-adapted open-shell time-dependent density functional theory. II. Theory and pilot application”, J. Chem. Phys. 134, 134101 (2011).

Zhendong Li and Wenjian Liu, “Spin-adapted open-shell time-dependent density functional theory. III. An even better and simpler formulation”, J. Chem. Phys. 135, 194106 (2011).

Zhendong Li and Wenjian Liu, “Theoretical and numerical assessments of spin-flip time-dependent density functional theory”, J. Chem. Phys. 136, 024107 (2012).

TD-DFT with SOC:

Zhendong Li, Yunlong Xiao, and Wenjian Liu, “On the spin separation of algebraic two-component relativistic Hamiltonians”, J. Chem. Phys. 137, 154114 (2012).

Zhendong Li, Yunlong Xiao, and Wenjian Liu, “On the spin separation of algebraic two-component relativistic Hamiltonians: molecular properties”, J. Chem. Phys. 141, 054111 (2014).

Zhendong Li, Bingbing Suo, Yong Zhang, Yunlong Xiao, and Wenjian Liu, “Combining spin-adapted open-shell TD-DFT with spin-orbit coupling”, Mol. Phys. 111, 3741 (2013).

TD-DFT based NAC:

Zhendong Li and Wenjian Liu, "First-order nonadiabatic coupling matrix elements between excited states: A Lagrangian formulation at the CIS, RPA, TD-HF, and TD-DFT levels", J. Chem. Phys. 141, 014110 (2014).

Zhendong Li, Bingbing Suo, and Wenjian Liu, "First-order nonadiabatic coupling matrix elements between excited states: II. Implementation and applications at the TD-DFT and pp-RPA levels" (in preparation).

List of features

Current features

• Relativistic Hamiltonians: sf-X2C/SOMF
• SCF (R,RO,U schems)
• Variants of TD-DFT
• Local MP2 based on fragmentations

Under development

• Response properties based on DFT resp (Zhendong Li)

• NMR (Minghong Yuan)

• Localizations (Hongyang Li)

Future development

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

• Geometry optimisation (Yong Zhang)

• 2C and 4C DHF/KS (Daoling Peng)

• NMR and NSR (Yunlong Xiao)

• QM/MM (Jun Gao)

• Interface to dynamics (Jun Gao)

Interfaced

• CC with SOC
• UND-MCSCF
• MCCEPA
• DETCI
• Xian-CI

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 "_util" (such as scf_util) do not contain main program. These are libraries will be shared or used for some different programs. The other type of folders (such as scf) contains 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: