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Reference|key=kohn:pr:1965|show={{{1}}}|  
Reference|key=kohn:pr:1965|show={{{1}}}|  
bib=W. Kohn and L. J. Sham, Phys. Rev. '''140''', A1133 (1965).|  
bib=W. Kohn and L. J. Sham, ''Self-Consistent Equations Including Exchange and Correlation Effects'', Phys. Rev. '''140''', A1133 (1965).|
link=https://doi.org/10.1103/PhysRev.140.A1133
link=https://doi.org/10.1103/PhysRev.140.A1133
}}{{
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}}{{
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Reference|key=kerber:jcc:08|show={{{1}}}|  
Reference|key=kerber:jcc:08|show={{{1}}}|  
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Reference|key=libmbd_2|show={{{1}}}|  
Reference|key=libmbd_2|show={{{1}}}|  
bib=https://github.com/libmbd/libmbd|
bib=https://github.com/libmbd/|
link=https://github.com/libmbd/libmbd
link=https://github.com/libmbd/
}}{{
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Reference|key=libmbd_input|show={{{1}}}|  
Reference|key=libmbd_input|show={{{1}}}|  
Line 1,321: Line 1,321:
Reference|key=caldeweyher:pccp:2020|show={{{1}}}|
Reference|key=caldeweyher:pccp:2020|show={{{1}}}|
bib=E. Caldeweyher, J.-M. Mewes, S. Ehlert, and S. Grimme, ''Extension and evaluation of the D4 London-dispersion model for periodic systems'', Phys. Chem. Chem. Phys. '''22''', 8499 (2020).|
bib=E. Caldeweyher, J.-M. Mewes, S. Ehlert, and S. Grimme, ''Extension and evaluation of the D4 London-dispersion model for periodic systems'', Phys. Chem. Chem. Phys. '''22''', 8499 (2020).|
link=https://doi.org/10.1039/D0CP00502A
link=https://doi.org/10.1039/D0CP00502A{{cite|libmbd_1}}{{cite|libmbd_2}}{{cite|hermann:jcp:2023}}
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Reference|key=pizzi:jpcm:2020|show={{{1}}}|
Reference|key=pizzi:jpcm:2020|show={{{1}}}|
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Reference|key=ryckaertt:jcp:1977|show={{{1}}}|   
Reference|key=ryckaertt:jcp:1977|show={{{1}}}|   
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link=http://dx.doi.org/10.1016/0021-9991(77)90098-5
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Reference|key=rozzi:prb:2006|show={{{1}}}|   
Reference|key=rozzi:prb:2006|show={{{1}}}|   
bib=C. A. Rozzi, D. Varsano, A. Marini, E. K. Gross, A. J. Rubio, Phys. Rev. B 73(20), 20511 (2006).|   
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Line 1,411: Line 1,411:
link=https://doi.org/10.1103/PhysRevB.96.075448
link=https://doi.org/10.1103/PhysRevB.96.075448
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Reference|key=vijay:arxiv:2024|show={{{1}}}|   
Reference|key=vijay:prb:2025|show={{{1}}}|   
bib=S. Vijay, M. Schlipf, H. Miranda, F. Karsai, M. Marsman, G. Kresse, arxiv (2024).|   
bib=S. Vijay, M. Schlipf, H. Miranda, F. Karsai, M. Kaltak, M. Marsman, and G. Kresse, ''Efficient periodic density functional theory calculations of charged molecules and surfaces using Coulomb kernel truncation'', Phys. Rev. B '''112''', 045409 (2025).|   
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Reference|key=ihm:jpcss:1979|show={{{1}}}|   
Reference|key=ihm:jpcss:1979|show={{{1}}}|   
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Reference|key=ponce:jcp:2015|show={{{1}}}|   
Reference|key=ponce:jcp:2015|show={{{1}}}|   
bib=S. Poncé, Y. Gillet, J. Laflamme Janssen, A. Marini, M. Verstraete, and X. Gonze, ''Temperature dependence of the electronic structure of semiconductors and insulators'', J. Chem. Phys. 143 (10), 102813 (2015).|   
bib=S. Poncé, Y. Gillet, J. Laflamme Janssen, A. Marini, M. Verstraete, and X. Gonze, ''Temperature dependence of the electronic structure of semiconductors and insulators'', J. Chem. Phys. '''143 (10)''', 102813 (2015).|   
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Reference|key=giustino:rmp:2017|show={{{1}}}|   
Reference|key=giustino:rmp:2017|show={{{1}}}|   
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bib=F. Giustino, ''Electron-phonon interactions from first principles'', Rev. Mod. Phys. '''89''', 015003 (2017).|   
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Reference|key=allen:jpcss:1976|show={{{1}}}| 
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Reference|key=allen:prb:1981|show={{{1}}}| 
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Reference|key=sharma:jctc:2018|show={{{1}}}|  
Reference|key=sharma:jctc:2018|show={{{1}}}|  
bib=Sharma, S., Gross, E. K. U., Sanna, A., and Dewhurst, J. K., ''Source-free exchange-correlation magnetic fields in density functional theory'', Journal of chemical theory and computation, '''14'''(3), 1247-1253 (2018).|  
bib=Sharma, S., Gross, E. K. U., Sanna, A., and Dewhurst, J. K., ''Source-free exchange-correlation magnetic fields in density functional theory'', J. Chem. Theory Comput., '''14''', 1247-1253 (2018).|  
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Reference|key=guy:arxiv:2024|show={{{1}}}|  
Reference|key=guy:arxiv:2024|show={{{1}}}|  
bib=Moore, G. C., Horton, M. K., Kaplan, A. D., Griffin, S. M., Persson, K. A. ''Realistic non-collinear ground states of solids with source-free exchange correlation functional'', arXiv:2310.00114v2 (2024).|  
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Reference|key=guy:patch:2024|show={{{1}}}|  
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Reference|key=tiesinga:revmodphys:2021|show={{{1}}}|
Reference|key=tiesinga:revmodphys:2021|show={{{1}}}|
bib=E. Tiesinga, P. Mohr, P. Newell, B. Taylor, ''CODATA recommended values of the fundamental physical constants: 2018*'', Rev. Mod. Phys. '''93''', 025010 (2021).|
bib=E. Tiesinga, P. Mohr, P. Newell, and B. Taylor, ''CODATA recommended values of the fundamental physical constants: 2018*'', Rev. Mod. Phys. '''93''', 025010 (2021).|
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Reference|key=mauri:louie:1996|show={{{1}}}|
Reference|key=mauri:louie:1996|show={{{1}}}|
bib=F. Mauri, S. G. Louie, ''Magnetic Susceptibility of Insulators from First Principles'', Phys. Rev. Lett. '''76''', 4246 (1996).|
bib=F. Mauri and S. G. Louie, ''Magnetic Susceptibility of Insulators from First Principles'', Phys. Rev. Lett. '''76''', 4246 (1996).|
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Reference|key=schleyer:1996|show={{{1}}}|
Reference|key=schleyer:1996|show={{{1}}}|
bib=P. von Ragué Schleyer, C. Maerker, A. Dransfeld, H. Jiao, N. J. R. van Eikema Hommes, ''Nucleus-Independent Chemical Shifts:  A Simple and Efficient Aromaticity Probe'', J. Am. Chem. Soc. '''118''', 6317 (1996).|
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Reference|key=chen:schleyer:2005|show={{{1}}}|
Reference|key=chen:schleyer:2005|show={{{1}}}|
bib=Z. Chen, C. S. Wannere, C. Corminboeuf, R. Puchta. P. von Ragué Schleyer, ''Nucleus-Independent Chemical Shifts (NICS) as an Aromaticity Criterion'', Chem. Rev. 10, '''105''', 3842–3888 (2005).|
bib=Z. Chen, C. S. Wannere, C. Corminboeuf, R. Puchta, and P. von Ragué Schleyer, ''Nucleus-Independent Chemical Shifts (NICS) as an Aromaticity Criterion'', Chem. Rev. 10, '''105''', 3842–3888 (2005).|
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Reference|key=klod:kleinpeter:2001|show={{{1}}}|
Reference|key=klod:kleinpeter:2001|show={{{1}}}|
bib=S. Klod, E. Kleinpeter, ''Ab initio calculation of the anisotropy effect of multiple bonds and the ring current effect of arenes—application in conformational and configurational analysis'', J. Chem. Soc., Perkin Trans. '''2''', 1893-1898 (2001).|
bib=S. Klod and E. Kleinpeter, ''Ab initio calculation of the anisotropy effect of multiple bonds and the ring current effect of arenes—application in conformational and configurational analysis'', J. Chem. Soc., Perkin Trans. '''2''', 1893-1898 (2001).|
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Reference|key=kleinpeter:klod:koch:2007|show={{{1}}}|
Reference|key=kleinpeter:klod:koch:2007|show={{{1}}}|
bib=E. Kleinpeter, S. Klod, A. Koch, ''Visualization of through space NMR shieldings of aromatic and anti-aromatic molecules and a simple means to compare and estimate aromaticity'', J. Mol. Struct. THEOCHEM '''811''', 45-60 (2007).|
bib=E. Kleinpeter, S. Klod, and A. Koch, ''Visualization of through space NMR shieldings of aromatic and anti-aromatic molecules and a simple means to compare and estimate aromaticity'', J. Mol. Struct. THEOCHEM '''811''', 45-60 (2007).|
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Reference|key=karadakov:horner:2013|show={{{1}}}|
Reference|key=karadakov:horner:2013|show={{{1}}}|
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Reference|key=baroni:resta:1986|show={{{1}}}|
Reference|key=baroni:resta:1986|show={{{1}}}|
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Reference|key=robinson:lee:2025|show={{{1}}}|
Reference|key=robinson:lee:2025|show={{{1}}}|
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Reference|key=szabo:ostlund:book:2004|show={{{1}}}|
Reference|key=szabo:ostlund:book:2004|show={{{1}}}|
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link=https://store.doverpublications.com/products/9780486691862?srsltid=AfmBOoqC0bm7tkUxB65pg6r5uh36fVAg6Ud8QT1wNzEWFHxCyVaDJJi9
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bib=C. Cramer, Essentials of Computational Chemistry - Theories and Models (Second Edition, John Wiley and Sons, Chichester, 2004).|
bib=C. Cramer, Essentials of Computational Chemistry - Theories and Models (Second Edition, John Wiley and Sons, Chichester, 2004).|
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Reference|key=kohn:sham:1965|show={{{1}}}|
bib=W. Kohn, L. Sham, ''Self-Consistent Equations Including Exchange and Correlation Effects'', Phys. Rev. '''140''', A1133 (1965).|
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Reference|key=payne:1992|show={{{1}}}|
Reference|key=payne:1992|show={{{1}}}|
bib=M. Payne, M. Teter, D. Allan, T. Arias, J. Joannopoulos, ''Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients'', Rev. Mod. Phys. '''64''', 1045 (1992).|
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Reference|key=hutter:parrinello:2010|show={{{1}}}|
Reference|key=hutter:parrinello:2010|show={{{1}}}|
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Reference|key=ashcroft:mermin:1976|show={{{1}}}|
Reference|key=ashcroft:mermin:1976|show={{{1}}}|
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bib=N. Ashcroft and N. Mermin, Solid State Physics (First Edition, Harcourt Inc., Orlando, 1976).|
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Reference|key=nagy:jensen:2017|show={{{1}}}|
Reference|key=nagy:jensen:2017|show={{{1}}}|
bib=B. Nagy, F. Jensen, Basis Sets in Quantum Chemistry. In Reviews in Computational Chemistry (eds A.L. Parrill and K.B. Lipkowitz).|
bib=B. Nagy and F. Jensen, Basis Sets in Quantum Chemistry. In Reviews in Computational Chemistry (eds A.L. Parrill and K.B. Lipkowitz).|
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Reference|key=helgaker:2000|show={{{1}}}|
Reference|key=helgaker:2000|show={{{1}}}|
bib=T. Helgaker, P. Jørgensen, J. Olsen, Molecular Electronic‐Structure Theory (First Edition, John Wiley and Sons, Ltd., Chichester, 2000).|
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Reference|key=obara:saika:1986|show={{{1}}}|
Reference|key=obara:saika:1986|show={{{1}}}|
bib=S. Obara, A. Saika, ''Efficient recursive computation of molecular integrals over Cartesian Gaussian functions'', J. Chem. Phys. '''84''' 3963 (1986).|
bib=S. Obara and A. Saika, ''Efficient recursive computation of molecular integrals over Cartesian Gaussian functions'', J. Chem. Phys. '''84''' 3963 (1986).|
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Reference|key=obara:saika:1988|show={{{1}}}|
Reference|key=obara:saika:1988|show={{{1}}}|
bib=S. Obara, A. Saika, ''General recurrence formulas for molecular integrals over Cartesian Gaussian functions'', J. Chem. Phys. '''89''' 1540 (1988).|
bib=S. Obara and A. Saika, ''General recurrence formulas for molecular integrals over Cartesian Gaussian functions'', J. Chem. Phys. '''89''' 1540 (1988).|
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Reference|key=boys:bernardi:1970|show={{{1}}}|
Reference|key=boys:bernardi:1970|show={{{1}}}|
bib=S. Boys, F. Bernardi, ''The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors'', Mol. Phys. '''19''' 553 (1970).|
bib=S. Boys and F. Bernardi, ''The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors'', Mol. Phys. '''19''' 553 (1970).|
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Reference|key=andrae:preuss:1990|show={{{1}}}|
Reference|key=andrae:preuss:1990|show={{{1}}}|
bib=D. Andrae, U. Häußermann, M. Dolg, H. Stoll, H. Preuß, ''Energy-adjusted ab initio pseudopotentials for the second and third row transition elements'', Theor. Chim. Acta '''77''' 123 (1990).|
bib=D. Andrae, U. Häußermann, M. Dolg, H. Stoll, and H. Preuß, ''Energy-adjusted ab initio pseudopotentials for the second and third row transition elements'', Theor. Chim. Acta '''77''' 123 (1990).|
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Reference|key=figgen:stoll:2009|show={{{1}}}|
Reference|key=figgen:stoll:2009|show={{{1}}}|
bib=D. Figgen, K. Peterson, M. Dolg, H. Stoll, ''Energy-consistent pseudopotentials and correlation consistent basis sets for the 5d elements Hf–Pt'', J. Chem. Phys. '''130''' 164108 (2009).|
bib=D. Figgen, K. Peterson, M. Dolg, and H. Stoll, ''Energy-consistent pseudopotentials and correlation consistent basis sets for the 5d elements Hf–Pt'', J. Chem. Phys. '''130''' 164108 (2009).|
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Reference|key=dunning:1989|show={{{1}}}|
Reference|key=dunning:1989|show={{{1}}}|
bib=T. Dunning, ''Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen'', J. Chem. Phys. '''90''' 1007 (1989).|
bib=T. Dunning, ''Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen'', J. Chem. Phys. '''90''', 1007 (1989).|
link=https://doi.org/10.1063/1.456153
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Reference|key=weigend:ahlrichs:2005|show={{{1}}}|
Reference|key=weigend:ahlrichs:2005|show={{{1}}}|
bib=F. Weigend, R. Ahlrichs, ''Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy'', Phys. Chem. Chem. Phys. '''7''' 3297 (2005).|
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