2.1 DFT Method
23
includes the charge density of the wave function beyond the solute surface into
the solute–solvent interaction [74]. The conductor-like PCM (C-PCM) developed
is the implementation of conductor-like screening model in the PCM framework,
which works well for solvents with a high dielectric constant such as water solvent
[16, 75]. In isodensity PCM (I-PCM) and self-consistent IPCM (SCI-PCM), the
solute cavity can be defined as a surface with a constant electron density (isodensity
surface) [76]. The best implicit solvent model for DFT calculations at present may be
SMD (solvation model based on density), where the bulk electrostatic contribution
is calculated on the basis of the IEF-PCM protocol.
References
1. Bak KL, Hansen AE, Ruud K, Helgaker T, Olsen J, Jørgensen P (1995) Ab initio calculation of
electronic circular dichroism for trans-cyclooctene using London atomic orbitals. Theor Chim
Acta 90:441–458
2. Abegg PW (1975) Ab initiocalculation of spin-orbit coupling constants for gaussian lobe and
gaussian-type wave functions. Mol Phys 30:579–596
3. Andrae D, Häußermann U, Dolg M, Stoll H, Preuß H (1990) Energy-adjustedab initio pseudopotentials for the second and third row transition elements: Molecular test for M2 (M = Ag,
Au) and MH (M = Ru, Os). Theor Chim Acta 77:123–141
4. Almlöf J, Faegri K, Korsell K (1982) Principles for a direct SCF approach to LCAO-MO
Ab-Initio calculations. J Comput Chem 3:385–399
5. Schrödinger E (1926) Quantisierung als Eigenwert problem. Ann Phys 384:361–376
6. Stewart JJP (1989) Optimization of parameters for semiempirical methods II Applications. J
Comput Chem 10:221–264
7. Daniels AD, Millam JM, Scuseria GE (1997) Semiempirical methods with conjugate gradient
density matrix search to replace diagonalization for molecular systems containing thousands
of atoms. J Chem Phys 107:425–431
8. Salahub DR, Zerner MC (1989) The Challenge of d and f Electrons. ACS, Washington, D.C.
9. Kohn W, Sham LJ (1965) Self-consistent equations including exchange and correlation effects.
Phys Rev 140:A1133–A1138
10. Lewars EG (2011) Computational chemistry. Springer, Dordrecht, Peterborough, pp 45–83
11. Perdew JP, Schmidt K (2001) Density functional theory and its application to materials. AIP
Melville, New York
12. Zhao Y, Truhlar DG (2006) A new local density functional for main-group thermochemistry,
transition metal bonding, thermochemical kinetics, and noncovalent interactions. J Chem Phys
125:194101–1941017
13. Tao J, Perdew JP, Staroverov VN, Scuseria GE (2003) Climbing the density functional ladder:
nonempirical meta-generalized gradient approximation designed for molecules and solids. Phys
Rev Lett 91:146401–146404
14. Van Voorhis T, Scuseria GE (1998) A novel form for the exchange-correlation energy functional.
J Chem Phys 109:400–410
15. Becke AD (1993) Density-functional thermochemistry. III. The role of exact exchange. J Chem
Phys 98:5648–5652
16. Barone V, Cossi M (1998) Quantum calculation of molecular energies and energy gradients in
solution by a conductor solvent model. J Phys Chem A 102:1995–2001
17. Becke AD (1997) Density-functional thermochemistry. V. Systematic optimization of
exchange-correlation functionals. J Chem Phys 107:8554–8560
18. Schmider HL, Becke AD (1998) Optimized density functionals from the extended G2 test set.
J Chem Phys 108:9624–9631
23
includes the charge density of the wave function beyond the solute surface into
the solute–solvent interaction [74]. The conductor-like PCM (C-PCM) developed
is the implementation of conductor-like screening model in the PCM framework,
which works well for solvents with a high dielectric constant such as water solvent
[16, 75]. In isodensity PCM (I-PCM) and self-consistent IPCM (SCI-PCM), the
solute cavity can be defined as a surface with a constant electron density (isodensity
surface) [76]. The best implicit solvent model for DFT calculations at present may be
SMD (solvation model based on density), where the bulk electrostatic contribution
is calculated on the basis of the IEF-PCM protocol.
References
1. Bak KL, Hansen AE, Ruud K, Helgaker T, Olsen J, Jørgensen P (1995) Ab initio calculation of
electronic circular dichroism for trans-cyclooctene using London atomic orbitals. Theor Chim
Acta 90:441–458
2. Abegg PW (1975) Ab initiocalculation of spin-orbit coupling constants for gaussian lobe and
gaussian-type wave functions. Mol Phys 30:579–596
3. Andrae D, Häußermann U, Dolg M, Stoll H, Preuß H (1990) Energy-adjustedab initio pseudopotentials for the second and third row transition elements: Molecular test for M2 (M = Ag,
Au) and MH (M = Ru, Os). Theor Chim Acta 77:123–141
4. Almlöf J, Faegri K, Korsell K (1982) Principles for a direct SCF approach to LCAO-MO
Ab-Initio calculations. J Comput Chem 3:385–399
5. Schrödinger E (1926) Quantisierung als Eigenwert problem. Ann Phys 384:361–376
6. Stewart JJP (1989) Optimization of parameters for semiempirical methods II Applications. J
Comput Chem 10:221–264
7. Daniels AD, Millam JM, Scuseria GE (1997) Semiempirical methods with conjugate gradient
density matrix search to replace diagonalization for molecular systems containing thousands
of atoms. J Chem Phys 107:425–431
8. Salahub DR, Zerner MC (1989) The Challenge of d and f Electrons. ACS, Washington, D.C.
9. Kohn W, Sham LJ (1965) Self-consistent equations including exchange and correlation effects.
Phys Rev 140:A1133–A1138
10. Lewars EG (2011) Computational chemistry. Springer, Dordrecht, Peterborough, pp 45–83
11. Perdew JP, Schmidt K (2001) Density functional theory and its application to materials. AIP
Melville, New York
12. Zhao Y, Truhlar DG (2006) A new local density functional for main-group thermochemistry,
transition metal bonding, thermochemical kinetics, and noncovalent interactions. J Chem Phys
125:194101–1941017
13. Tao J, Perdew JP, Staroverov VN, Scuseria GE (2003) Climbing the density functional ladder:
nonempirical meta-generalized gradient approximation designed for molecules and solids. Phys
Rev Lett 91:146401–146404
14. Van Voorhis T, Scuseria GE (1998) A novel form for the exchange-correlation energy functional.
J Chem Phys 109:400–410
15. Becke AD (1993) Density-functional thermochemistry. III. The role of exact exchange. J Chem
Phys 98:5648–5652
16. Barone V, Cossi M (1998) Quantum calculation of molecular energies and energy gradients in
solution by a conductor solvent model. J Phys Chem A 102:1995–2001
17. Becke AD (1997) Density-functional thermochemistry. V. Systematic optimization of
exchange-correlation functionals. J Chem Phys 107:8554–8560
18. Schmider HL, Becke AD (1998) Optimized density functionals from the extended G2 test set.
J Chem Phys 108:9624–9631