| Does density functional theory contribute to the understanding of excited states of unsaturated organic compounds? DJ Tozer, RD Amos, NC Handy, BO Roos, L Serrano-Andres Molecular physics 97 (7), 859-868, 1999 | 669 | 1999 |
| MOLPRO, version 2010.1, a package of ab initio programs HJ Werner, PJ Knowles, G Knizia, FR Manby, M Schütz, P Celani, ... See http://www. molpro. net, 2010 | 620* | 2010 |
| Geometric derivatives of excitation energies using SCF and DFT C Van Caillie, RD Amos Chemical physics letters 308 (3-4), 249-255, 1999 | 433 | 1999 |
| Geometric derivatives of density functional theory excitation energies using gradient-corrected functionals C Van Caillie, RD Amos Chemical Physics Letters 317 (1-2), 159-164, 2000 | 418 | 2000 |
| CADPAC: the Cambridge analytic derivatives package RD Amos, JE Rice Cambridge, UK, 1987 | 410 | 1987 |
| MOLPRO, version 2012.1, a package of ab initio programs HJ Werner, PJ Knowles, G Knizia, FR Manby, M Schütz, P Celani, ... See http://www. molpro. net, 2012 | 405 | 2012 |
| Density functional theory for charge transfer: The nature of the N-bands of porphyrins and chlorophylls revealed through CAM-B3LYP, CASPT2, and SAC-CI calculations ZL Cai, MJ Crossley, JR Reimers, R Kobayashi, RD Amos The Journal of Physical Chemistry B 110 (31), 15624-15632, 2006 | 366 | 2006 |
| MOLPRO, version 2015.1, a package of ab initio programs HJ Werner, PJ Knowles, G Knizia, FR Manby, M Schütz, P Celani, ... University of Cardiff Chemistry Consultants (UC3): Cardiff, Wales, UK, 2015 | 342 | 2015 |
| The analytic configuration interaction gradient method: Application to the cyclic and open isomers of the S3 molecule JE Rice, RD Amos, NC Handy, TJ Lee, HF Schaefer III The Journal of chemical physics 85 (2), 963-968, 1986 | 332 | 1986 |
| The application of CAM-B3LYP to the charge-transfer band problem of the zincbacteriochlorin–bacteriochlorin complex R Kobayashi, RD Amos Chemical physics letters 420 (1-3), 106-109, 2006 | 326 | 2006 |
| Restricted Møller—Plesset theory for open-shell molecules PJ Knowles, JS Andrews, RD Amos, NC Handy, JA Pople Chemical physics letters 186 (2-3), 130-136, 1991 | 322 | 1991 |
| Study of methane, acetylene, ethene, and benzene using Kohn-Sham theory NC Handy, CW Murray, RD Amos The Journal of Physical Chemistry 97 (17), 4392-4396, 1993 | 317 | 1993 |
| Calculation of polarizability derivatives using analytic gradient methods RD Amos Chemical physics letters 124 (4), 376-381, 1986 | 309 | 1986 |
| The harmonic frequencies of benzene NC Handy, PE Maslen, RD Amos, JS Andrews, CW Murray, GJ Laming Chemical physics letters 197 (4-5), 506-515, 1992 | 301 | 1992 |
| MOLPRO, a package of ab initio programs designed by H RD Amos, A Bernhardsson, A Berning, P Celani, DL Cooper, ... J. Werner and PJ Knowles, version 2002, 2002 | 280 | 2002 |
| MOLPRO, version 2006.1, a package of ab initio programs HJ Werner, PJ Knowles, R Lindh, FR Manby, M Schütz, P Celani, ... See http://www. molpro. net, 2006 | 260 | 2006 |
| The elimination of singularities in derivative calculations NC Handy, RD Amos, JF Gaw, JE Rice, ED Simandiras Chemical physics letters 120 (2), 151-158, 1985 | 220 | 1985 |
| On the necessity of f basis functions for bending frequencies ED Simandiras, JE Rice, TJ Lee, RD Amos, NC Handy The Journal of chemical physics 88 (5), 3187-3195, 1988 | 217 | 1988 |
| CADPAC: the Cambridge analytic derivatives package, issue 4.0 RD Amos, JE Rice Cambridge, UK, 1987 | 205 | 1987 |
| Electric and magnetic properties of CO, HF, HCI, and CH3F RD Amos Chemical Physics Letters 87 (1), 23-26, 1982 | 202 | 1982 |
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