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| Advances in molecular quantum chemistry contained in the Q-Chem 4 program package Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, ... Molecular Physics 113 (2), 184-215, 2015 | 3018 | 2015 |
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| The performance of the Becke—Lee—Yang—Parr (B—LYP) density functional theory with various basis sets PMW Gill, BG Johnson, JA Pople, MJ Frisch Chemical Physics Letters 197 (4-5), 499-505, 1992 | 1043 | 1992 |
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| Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ... The Journal of chemical physics 155 (8), 2021 | 638 | 2021 |
| Kohn—Sham density-functional theory within a finite basis set JA Pople, PMW Gill, BG Johnson Chemical physics letters 199 (6), 557-560, 1992 | 638 | 1992 |
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| A standard grid for density functional calculations PMW Gill, BG Johnson, JA Pople Chemical Physics Letters 209 (5-6), 506-512, 1993 | 559 | 1993 |
| Self-consistent field calculations of excited states using the maximum overlap method (MOM) ATB Gilbert, NA Besley, PMW Gill The Journal of Physical Chemistry A 112 (50), 13164-13171, 2008 | 552 | 2008 |
| gaussian 92/dft MJ Frisch, GW Trucks, HB Schlegel, PMW Gill, BG Johnson, MW Wong, ... Revision F 2, 1993 | 502 | 1993 |
| The continuous fast multipole method CA White, BG Johnson, PMW Gill, M Head-Gordon Chemical physics letters 230 (1-2), 8-16, 1994 | 473 | 1994 |
| JA Gaussian 03, Revision C. 02; Gaussian MJ Frisch, GW Trucks, HB Schlegel, GE Scuseria, MA Robb, ... Inc.: Wallingford, CT, 2004 | 456 | 2004 |
| A density functional study of the simplest hydrogen abstraction reaction. Effect of self-interaction correction BG Johnson, CA Gonzales, PMW Gill, JA Pople Chemical physics letters 221 (1-2), 100-108, 1994 | 412 | 1994 |
| Gaussian 98 MJ Frish, GW Trucks, HB Schlegel, GE Scuseria, MA Robb, ... Revision A 9, 1998 | 375 | 1998 |
