BDF - Beijing Density Functional program package
Contents
Version history
The Gaussian-based BDF program started from 2009.
List of futures
Current features
- TD-DFT and SOC
- Local MP2
Interfaced
- CC with SOC
- VGMFCI
Under development
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
Programs
The following programs are listed in bdf-pkg/database/program.dat. If there is any problem and question, please contact the corresponding authors.
Brief introduction |
Main authors |
|
几何结构 |
Bingbing Suo |
|
积分计算 |
Bingbing Suo |
|
rhfscf |
??? |
|
积分变换 |
Bingbing Suo |
|
drt |
DRT |
|
mrci |
MRCI |
|
cbmrpt2 |
CBMRPT2 |
|
dcci |
DCCI |
|
mrso |
??? |
|
trnx |
??? |
|
mcscf |
MCSCF |
|
SCF (KS and HF) |
Bingbing Suo, Zhendong Li |
|
guess |
??? |
|
dhf |
Dirac-HF |
Zhendong Li |
Atom calculations |
Zhendong Li |
|
TD-DFT |
Zhendong Li, Bingbing Suo |
|
mp2 |
MP2 |
Bingbing Suo |
relscf |
REL-SCF |
Bingbing Suo |
x2c |
useful ??? |
|
traintmc |
??? |
|
undmcscf |
- |
|
fci |
FCI without symmetry |
Zhendong Li |
localmo |
localization |
|
properties |
??? |
|
reorderorb |
??? |
|
mccepa |
MC-CEPA |
|
grad |
Gradients |
|
detci |
DET-CI (Knowles) |
interfaced |
socint |
??? |
|
contsi |
??? |
|
strmcrcfgs |
String-CI (Hoffmann) |
interfaced |
strci |
??? |
|
norbord |
??? |
|
dpdmrpt2 |
DPD-MPRT2 |
|
libmath_test |
test for math libraries |
Zhendong Li |
ccsdso |
CCSDSO |
Fan Wang |
eomipso |
EOM-IP-SO |
Fan Wang |
eomeaso |
EOM-EA-SO |
Fan Wang |
eomeeso |
EOM-EE-SO |
Fan Wang |
genfrag |
Fragments |
Bingbing Suo |
mcmp2 |
Monte-Carlo MP2 (unfinished) |
Zhendong Li |
VGMFCI |
Bingbing Suo, Patrick |
|
NMR |
Minghong Yuan |
|
expandmo |
??? |
|
DFT-response theory |
Zhendong Li |
Source
Folders in bdf-pkg/source:
Folder |
Description |
atom |
|
atom_mod |
|
atom_util |
|
bdf_cvwint2e |
|
bdf_opencl_util |
|
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 |
|
class |
|
compass |
|
contsi |
|
detci |
|
dft |
|
dhf |
|
dpdmrpt2 |
|
drt |
|
ecpint_util |
|
eomeaso |
|
eomeaso_util |
|
eomeeso |
|
eomeeso_util |
|
eomipso |
|
eomipso_util |
|
erd |
|
erd_ACESIII |
|
eri_util |
|
exact2c_util |
|
expandmo |
|
extra_lib |
|
f77_cg |
|
f77_dftd3 |
|
f77_util |
|
f77_xc |
|
fci |
|
flmo_util |
|
fmm_util |
|
genfrag |
|
geom_opt |
|
grad |
|
grad_util |
|
group_util |
|
icci_new_918 |
|
icoord_mod |
|
include |
|
int1e_util |
|
int_util |
|
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 |
|
opdmcfg |
|
orbhess |
|
orbord |
|
orbxcsfcfg |
|
para_util |
|
pmrci |
|
postscf |
|
properties |
|
relint1e_util |
|
relint2e_util |
|
relscf |
|
reorderorb |
|
resp |
|
resp_f77 |
|
resp_mod |
|
resp_util |
|
respc_util |
|
scf |
|
scf_util |
|
socint |
|
soint_util |
|
strci |
|
strmcrcfgs |
|
sys_util |
|
tddft |
|
tddft_props |
|
tddft_util |
|
tddftc |
|
tidyorb |
|
tools |
|
tpdmcfg |
|
traint |
|
traint_util |
|
traintmc |
|
undmcscf |
|
undmol_drv |
|
undmol_util |
|
vgmfci |
|
x2c |
|
xuanyuan |
|