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1. TD-DFT and SOC |
* TD-DFT and SOC |
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---- /!\ '''End of edit conflict''' ---- |
---- /!\ '''End of edit conflict''' ---- |
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---- /!\ '''Edit conflict - other version:''' ---- |
---- /!\ '''Edit conflict - other version:''' ---- |
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---- /!\ '''Edit conflict - your version:''' ---- | ---- /!\ '''Edit conflict - your version:''' ---- |
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|| '''[[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 || |
||'''[[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 || |
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|| 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 || || |
||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
- 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.
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 |
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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 |
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atom_mod |
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atom_util |
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bdf_cvwint2e |
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bdf_opencl_util |
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bdf_rel1e |
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bdf_rel1e_NRpart |
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bdf_rel2e |
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bdf_relbas |
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bdf_relmod |
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bdf_relshl |
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bdf_x2c |
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c_util |
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cbmrpt2 |
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ccsdso |
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ccsdso_util |
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cdri_util |
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ci_util |
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cl_dft_kernel |
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class |
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compass |
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contsi |
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detci |
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dft |
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dhf |
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dpdmrpt2 |
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drt |
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ecpint_util |
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eomeaso |
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eomeaso_util |
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eomeeso |
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eomeeso_util |
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eomipso |
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eomipso_util |
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erd |
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erd_ACESIII |
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eri_util |
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exact2c_util |
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expandmo |
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extra_lib |
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f77_cg |
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f77_dftd3 |
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f77_util |
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f77_xc |
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fci |
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flmo_util |
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fmm_util |
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genfrag |
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geom_opt |
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grad |
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grad_util |
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group_util |
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icci_new_918 |
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icoord_mod |
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include |
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int1e_util |
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int_util |
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lagrangian |
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libecctrip |
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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 |
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list |
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localmo |
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mathlib |
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mccepa |
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mccepa_util |
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mcci |
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mcgugaci_util |
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mcmodule |
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mcmp2 |
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mcrcfgs |
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mcscf |
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mcscf_util |
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mctpdmcfg |
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mctrans |
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module |
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mp2 |
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mrci |
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mrso |
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nmr |
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nmr_mod |
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norbord |
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opdmcfg |
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orbhess |
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orbord |
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orbxcsfcfg |
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para_util |
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pmrci |
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postscf |
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properties |
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relint1e_util |
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relint2e_util |
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relscf |
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reorderorb |
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resp |
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resp_f77 |
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resp_mod |
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resp_util |
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respc_util |
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scf |
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scf_util |
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socint |
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soint_util |
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strci |
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strmcrcfgs |
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sys_util |
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tddft |
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tddft_props |
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tddft_util |
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tddftc |
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tidyorb |
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tools |
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tpdmcfg |
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traint |
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traint_util |
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traintmc |
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undmcscf |
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undmol_drv |
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undmol_util |
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vgmfci |
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x2c |
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xuanyuan |
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