BDFG: Gaussian function based BDF (Beijing Density Functional) program package
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 excitedstate 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: sfX2C/SOMF
R,RO,U SCF (scf): HatreeFock and DFT. The fragmentationbased 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 TDDFT (tddft), with special emphasis on openshell TDDFT, SOC effects at the TDDFT level, and internal roots (e.g. core excitations) at the TDDFT level
MP2 (mp2) for MP2, SCSMP2 and double hybrid functional calculations, and Local MP2 based on fragmentations
BDFOPT (bdfopt): Geometry optimization, numerical Hessian and thermochemistry analysis
MCSCF (mcscf): Multiconfiguration selfconsistentfield
Localmo (localmo): Orbital localization by localization functionals.
Expandmo (expandmo): AVAS for 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 and MRCISD analytic gradients
Response properties (resp): DFT and TDDFT nonadiabatic 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 PostHF methods.
VGMFCI (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 MSNEVPT2/3, SDSPT2, CBMRPT2/3
CCSD,CCSD(T),EOMCCSD (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 fragmentationbased methods (FLMO, iOI)
Package developed by other groups that are interfaced or integrated into BDF
CC with SOC ccsdso (Fan Wang)
 UNDMCSCF  Developed by Mark Hoffman in North Dakota University
 MCCEPA
 DETCI
Xi'anCI 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
Largescale DFT/TDDFT 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
Quick start
To get a quick start, please refer to the examples in bdfpkg/tests/input/.
 Characters in BDF input are case insensitive. However, the name of basis set file should be capital letters such as "CCPVDZ". The environment variables such as BDFHOME, BDF_TMPDIR, BDF_WORKDIR should be capital letters.
Programs
The following programs are listed in bdfpkg/database/program.dat. If there is any problem or question, please contact the corresponding authors.
Brief introduction 
Main authors 

几何结构 
Bingbing Suo 



积分计算 
Bingbing Suo 



SCF (KS and HF) 
Bingbing Suo, Zhendong Li 



积分变换 
Bingbing Suo 



TDDFT 
Zhendong Li, Bingbing Suo 



DFTresponse theory 
Zhendong Li 



mp2 
MP2 
Bingbing Suo 


localization 




Geometry optimization 
Bingbing Suo, Zhendong Li 



NMR 
Minghong Yuan 



MCSCF 
Bingbing Suo, Yibo Lei 



Analytic Gradients  RHF and MCSCF 
Bingbing Suo, Yibo Lei 

Numerical Gradients  RHF, MCSCF, Xi'anCI methods 
Yibo Lei 



AVAS method and expand MO coefficients from a small basis set to a large basis set 
Bingbing Suo, Yibo Lei 



Atom calculations 
Zhendong Li 



drt 
DRT 
Yibo Lei, Yubin Wang, Bingbing Suo, Zhenyi Wen 
mrci 
MRCI 
Yibo Lei, Yubin Wang, Bingbing Suo, Zhenyi Wen 
MRCI from uncontracted to fully internally contracted MRCI, Various MRPT2 methods 
Yibo Lei, Yubin Wang, Bingbing Suo, Zhenyi Wen 



dhf 
DiracHF 
Zhendong Li 
relscf 
RELSCF 
Bingbing Suo 


fci 
FCI without symmetry 
Zhendong Li 


CCSDSO 
Fan Wang 

eomipso 
EOMIPSO 
Fan Wang 
eomeaso 
EOMEASO 
Fan Wang 
eomeeso 
EOMEESO 
Fan Wang 


libmath_test 
test for math libraries 
Zhendong Li 


genfrag 
Fragments 
Bingbing Suo 


mcmp2 
MonteCarlo MP2 (unfinished) 
Zhendong Li 


VGMFCI 
Bingbing Suo, Patrick CassamChenaï 



mccepa 
MCCEPA 



x2c 
useful Remove latter 

traintmc 
AOMO Integral transformation for undmcscf 
Bingbing Suo 
undmcscf 
MCSCF from undmol 
Bingbing Suo 
rhfscf 
??? 

mrso 
Spinorbital coupling based on GUGA, in developing 
Bingbing Suo 
trnx 
??? 

guess 
Initial guess orbital 
Remove latter 
properties 
??? 

reorderorb 
Reorder orbital for undmcscf 
Bingbing Suo 
socint 
Spinorbital coupling integral ?? 

contsi 
Constraint state interaction CI, in developing 

strmcrcfgs 
StringCI (Hoffmann) 
interfaced 
strci 
String CI 

norbord 
Interface for undmcscf 

nonorthogonal MRCID(with double excitation contracted ) 
Chao Huang 

nonrelativistic restricted CCD/CCSD/EOMCCSD 
Chao Huang 

(SR)MP2,EpsteinNesbet PT2,IEPA, etc double excitation correlation (Energy& Coefficient) 
Chao Huang 
Source
In general, there are two kinds of folder in bdfpkg/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 bdfpkg/bin.
Folders in bdfpkg/source:
Folder 
Description 
atom 

atom_mod 

atom_util 

bdf_cvwint2e 

bdf_opencl_util 
System util of OpenCL support in BDF 
bdf_rel1e 

bdf_rel1e_NRpart 

bdf_rel2e 

bdf_relbas 

bdf_relmod 

bdf_relshl 

bdf_x2c 

c_util 

cbmrpt2 

ccsdso 

ccsdso_util 

cdri_util 

ci_util 

cl_dft_kernel 
OpenCL kernels for DFT, C99 language 
class 

compass 

contsi 

corr2 

detci 

dft 
Share library of DFT, should be changed to dft_util 
dhf 

dpdmrpt2 

drt 

ecpint_util 

eomeaso 

eomeaso_util 

eomeeso 

eomeeso_util 

eomipso 

eomipso_util 

erd 
Remove later 
erd_ACESIII 
Remove later 
eri_util 
Library for ERI and gradients calculation 
exact2c_util 

extra_lib 

f77_cg 

f77_dftd3 

f77_util 

f77_xc 
XC functional Fortran 77 code 
fci 

flmo_util 

fmm_util 
Faster multipole library  in developing 
geom_opt 

grad_util 
Share library for gradients 
group_util 
Share library for point group untility 
icci_new_918 

icoord_mod 

include 
Fortran and C head files 
int1e_util 
Library of 1e integrals 
int_util 
Library of 2e integrals 
lagrangian 

libecctrip 

libmath_f77 

libmath_mod 

libmath_test 

libmath_util 

libmathc_util 

libr 

librcc 

libundmol 

list 

localmo 

mathlib 

mccepa 

mccepa_util 

mcci 

mcgugaci_util 

mcmodule 

mcmp2 

mcrcfgs 

mcscf 

mcscf_util 

mctpdmcfg 

mctrans 

module 

mp2 

mrci 

mrso 

nmr 

nmr_mod 

norbord 

noxci 

noxci_util 

opdmcfg 

orbhess 

orbord 

orbxcsfcfg 

para_util 
Library for parallel calculation. 
pmrci 

postscf 

properties 

relint1e_util 

relint2e_util 

relscf 

reorderorb 

resp 
driver of response 
resp_f77 

resp_mod 

resp_util 

respc_util 

scf 
SCF program 
scf_util 
Library of SCF 
socint 

soint_util 

strci 

strmcrcfgs 

sys_util 
System libraries such as IO, system initialization 
tddft 
TDDFT 
tddft_props 

tddft_util 
Share library of TDDFT 
tddftc 

tidyorb 

tools 

tpdmcfg 

traint 

traint_util 

traintmc 

undmcscf 

undmol_drv 

undmol_util 
