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| BDF - Beijing Density Functional program package | = BDF - Beijing Density Functional program package = <<TableOfContents()>> == Version history == The Gaussian-based BDF program started from 2009. == List of futures == === Current features === 1. TD-DFT and SOC ==== Local MP2 ==== ==== CC with SOC ==== === Under development === ---- /!\ '''Edit conflict - your version:''' ---- 3. CC with SOC === Under development === ---- /!\ '''End of edit conflict''' ---- 1. Response properties based on DFT 2. NMR 3. Localizations ---- /!\ '''Edit conflict - other version:''' ---- === Future development === 1. Geometry optimisation 4. Interface to dynamics 2. 2C and 4C DHF/KS 3. QM/MM ---- /!\ '''Edit conflict - your version:''' ---- === Future development === 1. Geometry optimisation 4. Interface to dynamics 2. 2C and 4C DHF/KS 3. QM/MM ---- /!\ '''End of edit conflict''' ---- == Programs == The following programs are listed in '''bdf-pkg/database/program.dat'''. If there is any problem and question, please contact the corresponding authors. || '''[[Program]]''' || '''Brief introduction''' || '''Main authors''' || || [[compass]] || 几何结构 || Bingbing Suo || || [[xuanyuan]] || 积分计算 || Bingbing Suo || || rhfscf || ??? || || || [[traint]] || 积分变换 || Bingbing Suo || || drt || DRT || || || mrci || MRCI || || || cbmrpt2 || CBMRPT2 || || || dcci || DCCI || || || mrso || ??? || || || trnx || ??? || || || mcscf || MCSCF || || || [[scf]] || SCF (KS and HF) || Bingbing Suo, Zhendong Li || || guess || ??? || || || dhf || Dirac-HF || Zhendong Li || || [[atom]] || Atom calculations || Zhendong Li || || [[tddft]] || 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]] || VGMFCI || Bingbing Suo, Patrick || || [[nmr]] || NMR || Minghong Yuan || || expandmo || ??? || || || [[resp]] || DFT-response theory || Zhendong Li || == Source == || 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 || || |
BDF - Beijing Density Functional program package
Contents
Version history
The Gaussian-based BDF program started from 2009.
List of futures
Current features
1. TD-DFT and SOC
Local MP2
CC with SOC
Under development
![/!\](/moin_static197/moniker/img/alert.png "/!\"){kind=small}
Edit conflict - your version:
3. CC with SOC
Under development
End of edit conflict
1. Response properties based on DFT
2. NMR
3. Localizations
Edit conflict - other version:
Future development
1. Geometry optimisation
4. Interface to dynamics
2. 2C and 4C DHF/KS
3. QM/MM
Edit conflict - your version:
Future development
1. Geometry optimisation
4. Interface to dynamics
2. 2C and 4C DHF/KS
3. QM/MM
End of edit conflict
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
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 |
|