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

Version history

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

Compared with other quantun 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

• .....

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 open-shell 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).

Spin-flip TD-DFT:

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 based on spin-free exact two-component (sf-X2C) and spin-orbit mean-field (SOMF) operator:

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 and pp-TDA based first-order nonadiabatic coupling matrix elements (fo-NACMEs):

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", J. Chem. Phys. 141, 244105 (2014).

List of features

Current features

• Relativistic Hamiltonians: sf-X2C/SOMF

• R,RO,U SCF (scf)

• Variants of TD-DFT (tddft)

• Local MP2 based on fragmentations

• Geometry optimization (bdfopt)

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)

• 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 ccsdso (Fan Wang)

• UND-MCSCF
• MCCEPA
• DETCI
• Xian-CI

Recent major changes

2014.10.08 by Zhendong Li: Various updates for SCF/TD-DFT/SOC

1. SCF enables fixed sign of MO coefficients during iterations by [isgnfix] and with respect to the read guess by [iaufbau=3]. This is useful in FINITE DIFFERENCE calculations.

2. TD-DFT with read guess and save eigenvectors for C(1) case by using [dvdread] and [dvddump]

3. The construction of X2C-based spin-orbit mean-field (SOMF) operator has been parallelized with OPENMP in soint_util

4. TD-DFT/SOC: iterative diagonalization of Hsoc in configuration space based on Davidson's algorithm allows to work in real algebra! This allows to construct very large effective Hamiltonians, and more efficient than the full diagonalization of Hermitian matrix with dimension larger than 1000. (This is not fully tested yet, for degenerate case, special case must be taken to ensure the orthogonality in complex representation for degenerate states)

5. TD-DFT/SOC: the transition dipole moment at the RPA level is enabled, which allows to study phosphorescence with state interaction. The results in general agree well with those obtained from quadratic response theory. But they do differ when some instabilities happen!

6. TD-DFT/SOC: state-selected active orbital projected Hsoc to stablize ground state in SOC calculation by iact=1 and a proper eup=xxx eV for cut off.

2014.11.13-29 by Zhendong Li & Bingbing Suo & Yong Zhang : Extractors and Geometry optimizers

1. bdf_extractor.py for extracting useful information from BDF output. It is to be used for preparation interface for geometry optimization, nonadiabatic dynamics

2. An important step: geometry optimization, see bdfopt.

Quick start

To get 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 enviroument 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: