Introduction2092022-09-23 13:53:57wangzikuan2082022-01-13 09:43:49wangzikuan2072021-11-24 16:12:16wzou2062021-10-28 10:00:52leiyibo2052021-10-28 10:00:15leiyibo2042021-10-28 09:59:50leiyibo2032021-06-01 14:29:06wangzikuan2022021-04-22 13:38:59bsuo2012021-02-04 06:12:29wangzikuan2002020-09-22 02:44:37lzd1992020-09-22 02:44:25lzd1982020-09-22 02:43:43lzd1972020-09-22 02:43:24lzd1962020-08-27 03:23:14bsuo1952020-08-27 03:22:21bsuo1942020-07-30 03:28:54wangzikuan1932020-05-22 13:29:13leiyibo1922020-05-22 13:28:06leiyibo1912020-05-22 13:09:56leiyibo1902020-05-22 13:09:25leiyibo1892020-04-29 14:08:47leiyibo1882020-04-29 14:08:02leiyibo1872020-04-29 14:07:09leiyibo1862020-04-29 14:06:23leiyibo1852020-04-28 07:07:18leiyibo1842020-04-28 07:05:22leiyibo1832019-12-03 13:15:51bsuo1822019-12-03 13:14:48bsuo1812019-11-18 14:19:44bsuo1802019-09-04 10:20:45bsuo1792019-06-27 01:33:55leiyibo1782019-06-27 01:33:20leiyibo1772018-12-31 14:20:10bsuo1762018-12-31 14:19:49bsuo1752018-12-31 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14:33:44leiyibo1392018-10-11 14:24:20leiyibo1382018-10-11 14:18:31leiyibo1372018-04-22 08:34:38bsuo1362018-04-22 08:32:55bsuo1352018-03-27 12:03:42bsuo1342018-03-11 04:47:44bsuo1332018-03-11 04:46:57bsuo1322018-03-11 04:46:12bsuo1312017-08-15 21:32:15lzd1302017-07-01 03:54:13162.105.153.351292016-08-26 07:45:33bsuo1282016-08-26 07:45:18YongZhang1272016-08-26 07:43:28YongZhang1262016-01-13 17:58:00huangc1252016-01-11 17:42:10huangc1242015-12-22 12:39:26bsuo1232015-12-22 12:38:16bsuo1222015-12-07 18:24:27lzd1212015-12-07 18:13:23lzd1202015-12-07 18:12:58lzd1192015-12-07 18:12:39lzd1182015-05-21 14:58:20bsuo1172014-12-30 20:49:2173.10.3.1301162014-11-29 10:02:36162.105.153.771152014-11-29 10:01:42162.105.153.771142014-11-29 09:53:32162.105.153.771132014-11-29 09:45:22162.105.153.771122014-11-14 08:22:09124.114.229.711112014-11-14 08:14:06124.114.229.711102014-11-14 08:13:19124.114.229.711092014-11-14 02:28:59124.114.229.711082014-11-13 08:14:53124.114.229.751072014-11-13 08:13:47124.114.229.751062014-10-17 17:47:50cim06-3-78-238-25-189.fbx.proxad.netname corrected, English improved, description added1052014-10-17 10:07:45162.105.153.771042014-10-14 13:23:02111.206.51.1981032014-10-14 13:19:37111.206.51.1981022014-10-13 10:42:59162.105.153.771012014-10-13 06:39:44162.105.153.771002014-10-13 05:46:33162.105.153.77992014-10-12 15:49:18111.206.51.198982014-10-12 15:44:55111.206.51.198972014-10-12 15:44:24111.206.51.198962014-10-11 14:21:06111.206.51.198952014-10-11 14:20:00111.206.51.198942014-10-08 08:09:08162.105.153.77932014-10-08 08:08:49162.105.153.77922014-10-08 08:06:39162.105.153.77912014-10-08 08:06:06162.105.153.77902014-10-08 08:05:30162.105.153.77892014-10-08 08:04:56162.105.153.77882014-10-08 08:04:07162.105.153.77872014-10-08 07:59:58162.105.153.77862014-10-08 07:56:21162.105.153.77852014-10-08 07:55:53162.105.153.77842014-09-28 06:18:33162.105.153.77832014-09-28 06:18:01162.105.153.77822014-09-28 06:17:28162.105.153.77812014-09-28 06:12:11162.105.153.77802014-09-28 06:10:31162.105.153.77792014-09-28 06:10:09162.105.153.77782014-09-28 06:09:16162.105.153.77772014-09-28 04:20:43162.105.153.77762014-09-28 04:20:01162.105.153.77752014-09-28 04:19:24162.105.153.77742014-09-28 04:18:47162.105.153.77732014-09-28 04:17:28162.105.153.77722014-09-28 04:16:18162.105.153.77712014-09-28 04:15:13162.105.153.77702014-09-28 04:14:36162.105.153.77692014-09-27 08:08:57162.105.153.77682014-09-27 08:08:15162.105.153.77672014-09-27 08:04:14162.105.153.77662014-09-27 08:03:09162.105.153.77652014-09-25 15:49:52111.206.51.198642014-09-25 15:49:02111.206.51.198632014-09-25 15:45:50111.206.51.198622014-09-24 08:54:08162.105.153.77612014-09-24 08:40:07162.105.153.77602014-09-24 08:39:55162.105.153.77592014-09-24 08:39:34162.105.153.77582014-09-24 08:36:47162.105.153.77572014-09-18 11:41:18162.105.153.77562014-08-25 10:22:27202.194.4.151552014-08-21 03:30:21124.114.229.75542014-08-21 03:25:21124.114.229.75532014-08-21 03:24:43124.114.229.75522014-08-21 03:24:09124.114.229.75512014-08-21 03:13:49124.114.229.75502014-08-21 03:12:51124.114.229.75492014-08-21 03:08:36124.114.229.75482014-08-19 02:58:43124.114.229.75472014-08-18 15:12:10228.248.134.61.adsl-pool.sx.cn462014-08-18 15:06:25228.248.134.61.adsl-pool.sx.cn452014-08-18 15:05:12228.248.134.61.adsl-pool.sx.cn442014-08-18 15:04:58228.248.134.61.adsl-pool.sx.cn432014-08-18 15:04:28228.248.134.61.adsl-pool.sx.cn422014-08-18 14:54:31228.248.134.61.adsl-pool.sx.cn412014-08-18 14:48:28228.248.134.61.adsl-pool.sx.cn402014-08-18 14:47:56228.248.134.61.adsl-pool.sx.cn392014-08-18 14:47:27228.248.134.61.adsl-pool.sx.cn382014-08-18 14:46:59228.248.134.61.adsl-pool.sx.cn372014-08-18 14:46:31228.248.134.61.adsl-pool.sx.cn362014-08-18 14:45:42228.248.134.61.adsl-pool.sx.cn352014-08-18 14:44:41228.248.134.61.adsl-pool.sx.cn342014-08-18 14:44:13228.248.134.61.adsl-pool.sx.cn332014-08-18 14:44:01228.248.134.61.adsl-pool.sx.cn322014-08-18 14:43:07228.248.134.61.adsl-pool.sx.cn312014-08-18 14:42:12228.248.134.61.adsl-pool.sx.cn302014-08-18 14:40:15228.248.134.61.adsl-pool.sx.cn292014-08-18 14:37:23228.248.134.61.adsl-pool.sx.cn282014-08-18 14:35:37228.248.134.61.adsl-pool.sx.cn272014-08-18 14:35:03228.248.134.61.adsl-pool.sx.cn262014-08-18 14:33:06228.248.134.61.adsl-pool.sx.cn252014-08-18 14:32:47228.248.134.61.adsl-pool.sx.cn242014-08-18 14:30:21228.248.134.61.adsl-pool.sx.cn232014-08-18 14:29:18228.248.134.61.adsl-pool.sx.cn222014-08-18 14:27:50228.248.134.61.adsl-pool.sx.cn212014-08-18 14:25:02228.248.134.61.adsl-pool.sx.cn202014-08-18 14:23:32228.248.134.61.adsl-pool.sx.cn192014-08-18 14:22:42228.248.134.61.adsl-pool.sx.cn182014-08-18 14:20:55228.248.134.61.adsl-pool.sx.cn172014-08-18 14:19:41228.248.134.61.adsl-pool.sx.cn162014-08-18 14:18:01228.248.134.61.adsl-pool.sx.cn152014-08-18 14:16:18228.248.134.61.adsl-pool.sx.cn142014-08-18 14:14:51228.248.134.61.adsl-pool.sx.cn132014-08-18 14:14:30228.248.134.61.adsl-pool.sx.cn122014-08-18 14:14:14228.248.134.61.adsl-pool.sx.cn112014-08-18 14:13:14228.248.134.61.adsl-pool.sx.cn102014-08-18 14:12:11228.248.134.61.adsl-pool.sx.cn92014-08-18 14:08:21228.248.134.61.adsl-pool.sx.cn82014-08-18 14:00:52228.248.134.61.adsl-pool.sx.cn72014-08-18 14:00:17228.248.134.61.adsl-pool.sx.cn62014-08-18 13:57:19228.248.134.61.adsl-pool.sx.cn52014-08-18 13:55:43228.248.134.61.adsl-pool.sx.cn42014-08-18 13:54:46228.248.134.61.adsl-pool.sx.cn32013-08-30 15:25:17plutonium22013-08-30 15:23:29plutonium12013-08-30 08:39:5710.105.27.196BDF-G: Gaussian function based BDF (Beijing Density Functional) program packageChinese version: (note that this is the manual of the commercialized version of BDF, which only includes a subset of all the functionalities of BDF) Version historyThe 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 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: Bingbing Suo: Zhendong Li: ..... List of featuresCurrent featuresRelativistic Hamiltonians: sf-X2C/SOMF R,RO,U SCF (scf): Hatree-Fock and DFT. The fragmentation-based 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 TD-DFT (tddft), with special emphasis on open-shell TD-DFT, SOC effects at the TD-DFT level, and internal roots (e.g. core excitations) at the TD-DFT level MP2 (mp2) for MP2, SCS-MP2 and double hybrid functional calculations, and Local MP2 based on fragmentations BDFOPT (bdfopt): Geometry optimization, numerical Hessian and thermochemistry analysis MCSCF (mcscf): Multi-configuration self-consistent-field, including an efficient CSF-based selected CI method, iCI Localmo (localmo): Orbital localization by localization functionals. Expandmo (expandmo): imposed CAS (iCAS) and AVAS for automatic 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 analytic gradients Response properties (resp): DFT and TDDFT non-adiabatic 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 Post-HF methods. VGMF-CI (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 MS-NEVPT2/3, SDSPT2, SDSCI, CB-MRPT2/3 CCSD,CCSD(T),EOM-CCSD (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 fragmentation-based methods (FLMO, iOI) Real-time TD-DFT Package developed by other groups that are interfaced or integrated into BDFCC with SOC ccsdso (Fan Wang) UND-MCSCF -- Developed by Mark Hoffman in North Dakota University MCCEPA DETCI Xi'an-CI 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) Future developmentLarge-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) Recent major changes2019.11.28: By Bingbing Suo: BDF easy input An important progress for users. BDF now supports a simplified input style. see bdfeasyinput Known problemsKnownProblems Quick startTo get a 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 environment variables such as BDFHOME, BDF_TMPDIR, BDF_WORKDIR should be capital letters. ProgramsThe following programs are listed in bdf-pkg/database/program.dat. If there is any problem or question, please contact the corresponding authors. Program Brief introduction Main authors
compass 几何结构与基组 Bingbing Suo
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xuanyuan 积分计算 Bingbing Suo
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scf SCF (KS and HF) Bingbing Suo, Zhendong Li
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traint 积分变换 Bingbing Suo
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tddft TD-DFT Zhendong Li, Bingbing Suo
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resp DFT-response theory Zhendong Li
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mp2 MP2 Bingbing Suo
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localmo localization
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bdfopt Geometry optimization Bingbing Suo, Zhendong Li
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nmr NMR Minghong Yuan
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mcscf MCSCF Bingbing Suo, Yibo Lei
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grad Analytic Gradients - RHF and MCSCF Bingbing Suo, Yibo Lei
numgrad Numerical Gradients - RHF, MCSCF, Xi'an-CI methods Yibo Lei
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expandmo AVAS method and expand MO coefficients from a small basis set to a large basis set Bingbing Suo, Yibo Lei
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atom Atom calculations Zhendong Li
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drt DRT Yibo Lei, Yubin Wang, Bingbing Suo, Zhenyi Wen
mrci MRCI Yibo Lei, Yubin Wang, Bingbing Suo, Zhenyi Wen
xianci MRCI from uncontracted to fully internally contracted MRCI, Various MRPT2 methods Yibo Lei, Yubin Wang, Bingbing Suo, Zhenyi Wen
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dhf Dirac-HF Zhendong Li
relscf REL-SCF Bingbing Suo
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fci FCI without symmetry Zhendong Li
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ccsdso CCSDSO Fan Wang
eomipso EOM-IP-SO Fan Wang
eomeaso EOM-EA-SO Fan Wang
eomeeso EOM-EE-SO Fan Wang
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libmath_test test for math libraries Zhendong Li
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genfrag Fragments Bingbing Suo
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mcmp2 Monte-Carlo MP2 (unfinished) Zhendong Li
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vgmfci VGMFCI Bingbing Suo, Patrick Cassam-Chenaï
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mccepa MC-CEPA
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x2c useful Remove latter
traintmc AO-MO Integral transformation for undmcscf Bingbing Suo
undmcscf MCSCF from undmol Bingbing Suo
rhfscf ???
mrso Spin-orbital coupling based on GUGA, in developing Bingbing Suo
trnx ???
guess Initial guess orbital Remove latter
properties ???
reorderorb Reorder orbital for undmcscf Bingbing Suo
socint Spin-orbital coupling integral ??
contsi Constraint state interaction CI, in developing
strmcrcfgs String-CI (Hoffmann) interfaced
strci String CI
norbord Interface for undmcscf
noxci non-orthogonal MRCID(with double excitation contracted ) Chao Huang
nrcc non-relativistic restricted CCD/CCSD/EOM-CCSDChao Huang
corr2 (SR)MP2,Epstein-Nesbet PT2,IEPA, etc double excitation correlation (Energy& Coefficient) Chao Huang
SourceIn 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: 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