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| == Features == |
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| == Source structure == Makefile Makefile.in 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 readme 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 tags tddft tddft_props tddft_util tddftc tidyorb tools tpdmcfg traint traint_util traintmc undmcscf undmol_drv undmol_util vgmfci x2c xuanyuan |
The Gaussian-based BDF program started from 2009. == List of futures == === Current features === 1. TD-DFT and SOC 2. Local MP2 3. CC with SOC === Under development === 1. Response properties based on DFT 2. NMR 3. Localizations === Future development === 1. Geometry optimisation 4. Interface to dynamics 2. 2C and 4C DHF/KS 3. QM/MM == 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
Insert BDF introduction here.
Version history
The Gaussian-based BDF program started from 2009.
List of futures
Current features
1. TD-DFT and SOC
2. Local MP2
3. CC with SOC
Under development
1. Response properties based on DFT
2. NMR
3. Localizations
Future development
1. Geometry optimisation
4. Interface to dynamics
2. 2C and 4C DHF/KS
3. QM/MM
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 |
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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 |
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libmath_mod |
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libmath_test |
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libmath_util |
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libmathc_util |
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libr |
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librcc |
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libundmol |
|
list |
|
localmo |
|
mathlib |
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mccepa |
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mccepa_util |
|
mcci |
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mcgugaci_util |
|
mcmodule |
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mcmp2 |
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mcrcfgs |
|
mcscf |
|
mcscf_util |
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mctpdmcfg |
|
mctrans |
|
module |
|
mp2 |
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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 |
|