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W. Győrffy, T. Shiozaki, G. Knizia, and H.-J. Werner, [[https:// | W. Győrffy, T. Shiozaki, G. Knizia, and H.-J. Werner, [[https:// | ||
- | **Coupling of multi-reference configuration interaction and multi-reference perturbation theory**, P. Celani, H. Stoll, H.-J. Werner and P. J. Knowles, [[https:// | + | **Coupling of multi-reference configuration interaction and multi-reference perturbation theory:** |
- | **Analytical energy gradients**\\ | + | P. Celani, H. Stoll, H.-J. Werner and P. J. Knowles, [[https:// |
- | Gradient integral evaluation ('' | + | |
- | MCSCF gradients: T. Busch, A. Degli Esposti, and H.-J. Werner, [[https:// | + | |
- | MP2 and LMP2 gradients: A. El Azhary, G. Rauhut, | + | |
- | DF-LMP2 gradients: M. Schütz, H.-J. Werner, R. Lindh and F. R. Manby, [[https:// | + | |
- | QCISD and LQCISD gradients: G. Rauhut and H.-J. Werner, [[https:// | + | |
- | CASPT2 gradients: | + | |
- | DF-MP2-F12 and DF-CCSD(T)-F12 gradients: W. Győrffy, G. Knizia, and H.-J. Werner, [[https:// | + | |
- | **Geometry optimization**\\ | + | **Full Configuration Interaction Quantum Monte Carlo:**\\ |
- | + | ||
- | F. Eckert, P. Pulay and H.-J. Werner, J. Comp. Chemistry **18**, 1473 (1997);\\ | + | |
- | Reaction path following: F. Eckert and H.-J. Werner, Theor. Chem. Acc. **100**, 21, 1998.\\ | + | |
- | + | ||
- | PQS optimizer: | + | |
- | + | ||
- | G. Fogarasi, X. Zhou, P. W. Taylor, P. Pulay, J. Am. Chem. Soc. 114, 8191 (1992); \\ | + | |
- | J. Baker, A. Kessi, B. Delley, J. Chem. Phys. 105, 192 (1996);\\ | + | |
- | J. Baker and P.Pulay, J. Chem. Phys. 105, 11100 (1996); \\ | + | |
- | J. Baker, J. Comput. Chem. 18, 1079 (1997);\\ | + | |
- | J. Baker and P. Pulay, J. Comput. Chem. 21, 69 (2000).\\ | + | |
- | + | ||
- | + | ||
- | + | ||
- | + | ||
- | **Harmonic frequencies**\\ | + | |
- | G. Rauhut, A. El Azhary, F. Eckert, U. Schumann, and H.-J. Werner, Spectrochimica Acta **55**, 651 (1999).\\ | + | |
- | T. Hrenar, G. Rauhut, H.-J. Werner, J. Phys. Chem. A **110**, 2060 (2006). | + | |
- | + | ||
- | ** Potential energy surface generation and fitting (XSURF, POLY, PESTRANS)**\\ | + | |
- | P. Meier, D. Oschetzki, R. Berger, G. Rauhut, [[https:// | + | |
- | B. Ziegler, G. Rauhut, [[https:// | + | |
- | B. Ziegler, G. Rauhut, [[https:// | + | |
- | B. Ziegler, G. Rauhut, [[https:// | + | |
- | + | ||
- | **Anharmonic frequencies (VSCF, VCI):**\\ | + | |
- | G. Rauhut, [[https:// | + | |
- | T. Hrenar, H.-J. Werner, G. Rauhut, [[https:// | + | |
- | G. Rauhut, T. Hrenar, [[https:// | + | |
- | M. Neff, G. Rauhut, [[https:// | + | |
- | T. Mathea, G. Rauhut, [[https:// | + | |
- | T. Petrenko, G. Rauhut, [[https:// | + | |
- | + | ||
- | **Franck-Condon factors and electronic-vibrational spectra**\\ | + | |
- | T. Petrenko, G. Rauhut, [[https:// | + | |
- | T. Petrenko, G. Rauhut, [[https:// | + | |
- | T. Petrenko, G. Rauhut, [[https:// | + | |
- | T. Petrenko, G. Rauhut, [[https:// | + | |
- | + | ||
- | **Ring-polymer instantons**\\ | + | |
- | J. O. Richardson and S. C. Althorpe, [[https:// | + | |
- | J. O. Richardson and S. C. Althorpe, [[https:// | + | |
- | J. O. Richardson, S. C. Althorpe and D. J. Wales, [[https:// | + | |
- | + | ||
- | **Full Configuration Interaction Quantum Monte Carlo**\\ | + | |
G. H. Booth, A. J. W. Thom, and A. Alavi, [[https:// | G. H. Booth, A. J. W. Thom, and A. Alavi, [[https:// | ||
D. M. Cleland, G. H. Booth, and A. Alavi, [[https:// | D. M. Cleland, G. H. Booth, and A. Alavi, [[https:// | ||
Line 144: | Line 92: | ||
P. J. Knowles, C. Hampel and H.-J. Werner, [[https:// | P. J. Knowles, C. Hampel and H.-J. Werner, [[https:// | ||
- | **Local PNO-LMP2 and PNO-CCSD(T) methods: | + | **Explicitly correlated local PNO-LMP2 and PNO-CCSD(T) methods: |
H.-J. Werner, G. Knizia, C. Krause, M. Schwilk, and M. Dornbach, [[https:// | H.-J. Werner, G. Knizia, C. Krause, M. Schwilk, and M. Dornbach, [[https:// | ||
M. Schwilk, D. Usvyat, and H.-J. Werner, [[https:// | M. Schwilk, D. Usvyat, and H.-J. Werner, [[https:// | ||
Line 157: | Line 105: | ||
Q. Ma and H.-J. Werner, [[https:// | Q. Ma and H.-J. Werner, [[https:// | ||
Q. Ma and H.-J. Werner, [[https:// | Q. Ma and H.-J. Werner, [[https:// | ||
- | Q. Ma and H.-J. Werner, [[https:// | + | Q. Ma and H.-J. Werner, [[https:// |
+ | Q. Ma and H.-J. Werner, [[https:// | ||
+ | |||
+ | **Local PNO-CASPT2 methods: | ||
F. Menezes, D. Kats, and H.-J. Werner, [[https:// | F. Menezes, D. Kats, and H.-J. Werner, [[https:// | ||
Line 270: | Line 221: | ||
M. Reiher, A. Wolf, JCP **121**, 10945–10956 (2004);\\ | M. Reiher, A. Wolf, JCP **121**, 10945–10956 (2004);\\ | ||
A. Wolf, M. Reiher, B. A. Hess, JCP **117**, 9215–9226 (2002). | A. Wolf, M. Reiher, B. A. Hess, JCP **117**, 9215–9226 (2002). | ||
+ | |||
+ | **DF-DFT-SAPT: | ||
+ | A. Heßelmann, G. Jansen and M. Schütz, [[https:// | ||
+ | |||
+ | **NMR shielding tensors, magnetizability, | ||
+ | S. Loibl, F.R. Manby, and M. Schütz, Mol. Phys. **108**, 1362 (2010); S. Loibl and M. Schütz, [[https:// | ||
**Spin-orbit coupling: | **Spin-orbit coupling: | ||
A. Berning, M. Schweizer, H.-J. Werner, P. J. Knowles, and P. Palmieri, [[https:// | A. Berning, M. Schweizer, H.-J. Werner, P. J. Knowles, and P. Palmieri, [[https:// | ||
+ | **Analytical energy gradients: | ||
+ | Gradient integral evaluation ('' | ||
+ | MCSCF gradients: T. Busch, A. Degli Esposti, and H.-J. Werner, [[https:// | ||
+ | MP2 and LMP2 gradients: A. El Azhary, G. Rauhut, P. Pulay, and H.-J. Werner, [[https:// | ||
+ | DF-LMP2 gradients: M. Schütz, H.-J. Werner, R. Lindh and F. R. Manby, [[https:// | ||
+ | QCISD and LQCISD gradients: G. Rauhut and H.-J. Werner, [[https:// | ||
+ | CASPT2 gradients: P. Celani and H.-J. Werner, [[https:// | ||
+ | DF-MP2-F12 and DF-CCSD(T)-F12 gradients: W. Győrffy, G. Knizia, and H.-J. Werner, [[https:// | ||
+ | |||
+ | **Geometry optimization: | ||
+ | |||
+ | F. Eckert, P. Pulay and H.-J. Werner, J. Comp. Chemistry **18**, 1473 (1997);\\ | ||
+ | Reaction path following: F. Eckert and H.-J. Werner, Theor. Chem. Acc. **100**, 21, 1998.\\ | ||
+ | |||
+ | PQS optimizer: | ||
+ | |||
+ | G. Fogarasi, X. Zhou, P. W. Taylor, P. Pulay, J. Am. Chem. Soc. 114, 8191 (1992); \\ | ||
+ | J. Baker, A. Kessi, B. Delley, J. Chem. Phys. 105, 192 (1996);\\ | ||
+ | J. Baker and P.Pulay, J. Chem. Phys. 105, 11100 (1996); \\ | ||
+ | J. Baker, J. Comput. Chem. 18, 1079 (1997);\\ | ||
+ | J. Baker and P. Pulay, J. Comput. Chem. 21, 69 (2000).\\ | ||
+ | |||
+ | |||
+ | |||
+ | |||
+ | **Harmonic frequencies: | ||
+ | G. Rauhut, A. El Azhary, F. Eckert, U. Schumann, and H.-J. Werner, Spectrochimica Acta **55**, 651 (1999).\\ | ||
+ | T. Hrenar, G. Rauhut, H.-J. Werner, J. Phys. Chem. A **110**, 2060 (2006). | ||
+ | |||
+ | ** Potential energy surface generation and fitting (XSURF, POLY, PESTRANS): | ||
+ | P. Meier, D. Oschetzki, R. Berger, G. Rauhut, [[https:// | ||
+ | B. Ziegler, G. Rauhut, [[https:// | ||
+ | B. Ziegler, G. Rauhut, [[https:// | ||
+ | B. Ziegler, G. Rauhut, [[https:// | ||
+ | |||
+ | **Anharmonic frequencies (VSCF, VCI):**\\ | ||
+ | G. Rauhut, [[https:// | ||
+ | T. Hrenar, H.-J. Werner, G. Rauhut, [[https:// | ||
+ | G. Rauhut, T. Hrenar, [[https:// | ||
+ | M. Neff, G. Rauhut, [[https:// | ||
+ | T. Mathea, G. Rauhut, [[https:// | ||
+ | T. Petrenko, G. Rauhut, [[https:// | ||
+ | |||
+ | **Franck-Condon factors and electronic-vibrational spectra: | ||
+ | T. Petrenko, G. Rauhut, [[https:// | ||
+ | T. Petrenko, G. Rauhut, [[https:// | ||
+ | T. Petrenko, G. Rauhut, [[https:// | ||
+ | T. Petrenko, G. Rauhut, [[https:// | ||
+ | |||
+ | **Ring-polymer instantons: | ||
+ | J. O. Richardson and S. C. Althorpe, [[https:// | ||
+ | J. O. Richardson and S. C. Althorpe, [[https:// | ||
+ | J. O. Richardson, S. C. Althorpe and D. J. Wales, [[https:// | ||
+ | |||
**Diabatization procedures: | **Diabatization procedures: | ||
Line 279: | Line 290: | ||
D. Simah, B. Hartke, and H.-J. Werner, [[https:// | D. Simah, B. Hartke, and H.-J. Werner, [[https:// | ||
- | **DF-DFT-SAPT: | ||
- | A. Heßelmann, G. Jansen and M. Schütz, [[https:// | ||
- | |||
- | **NMR shielding tensors, magnetizability, | ||
- | S. Loibl, F.R. Manby, and M. Schütz, Mol. Phys. **108**, 1362 (2010); S. Loibl and M. Schütz, [[https:// | ||