Andrew Gilbert, Ph.D.

Research Scientist  

Dr Andrew Gilbert obtained his Ph.D degree from University of Cambridge in the United Kingdom under the supervision of Prof. Peter Gill. In 2001 he took a postdoctoral research position in Professor Jonathan Hirst's group at the University of Nottingham before rejoining Peter Gill's group at the Australian National University in 2004. There he worked as a research officer until 2017, after which he joined the Q-Chem team.

Dr. Gilbert is a key developer at Q-Chem, and in 2015 developed and released IQmol 2.6, a state-of-the-art molecular viewer software package that has become the recommended GUI for Q-Chem. The latest version of IQmol (v2.10) was released in 2017.

Selected Scientific Publications

[1]. GMJ Barca, ATB Gilbert, PMW Gill, “Excitation Number: Characterizing Multiply Excited States” J Chem Theory Comput 14 (2018) 9

[2]. LK Mckemmish, ATB Gilbert, “Accurate Electron Densities at Nuclei Using Small Ramp-Gaussian Basis Sets” J Chem Theory Comput 11 (2015) 3679

[3]. J Deng, ATB Gilbert, PMW Gill, “MP2[V] - A simple approximation to second-order Møller-Plesset perturbation theory”, J Chem Theory Comput 11 (2015) 1639

[4]. Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, ..., JM Herbert, AI Krylov, PMW Gill, M Head-Gordon, “Advances in molecular quantum chemistry contained in the Q-Chem 4 program package” Mol Phys 113 (2015) 184

[5]. LK McKemmish, ATB Gilbert,, PMW Gill, “Mixed ramp-gaussian basis sets” J Chem Theory Comput 10 (2014) 4369

[6].GMJ Barca, ATB Gilbert, PMW Gill, “Hartree-Fock description of excited states of H-2”, Chem Phys (Communication) 141 (2014) 111104

[7]. B Chan, ATB Gilbert, PMW Gill, L Radom. “Performance of DFT procedures for the calculation of proton-exchange barriers: Unusual behavior of M06-type functionals”, J Chem Theory Comput 10 (2014) 3777

[8]. D Ghosh, D Kosenkov, V Vanovschi, J Flick, I Kaliman, Y Shao,, ATB Gilbert, AI Krylov, LV Slipchenko “Effective fragment potential method in Q-Chem: A guide for users and developers”, J Comput Chem 34 (2013) 1060

[9]. CY Lin, ATB Gilbert, PMW Gill “Interstellar Solid Hydrogen”, Astrophys J 736 (2011) 91

[10]. J Deng, ATB Gilbert, PMW Gill, “Efficient counterpoise corrections by a perturbative approach”, J Chem Phys (Communication) 135 (2011) 081105

[11]. T Limpanuparb, ATB Gilbert, PMW Gill, “Resolutions of the Coulomb operator. IV. The spherical Bessel quasi-resolution”. J Chem Theory Comput (Letter) 7 (2011) 830

[12]. J Deng, ATB Gilbert, PMW Gill, “Hartree-Fock perturbative corrections for total and reaction energies”, J Chem Phys 133 (2010) 044116

[13]. J Deng, ATB Gilbert, PMW Gill, "Density functional triple jumping", Phys Chem Chem Phys 12 (2010) 10759

[14]. J Deng, ATB Gilbert, PMW Gill, "Diagnostics of molecular orbital quality", Can J Chem 88 (2010) 754

[15]. J Deng, ATB Gilbert, PMW Gill, “Approaching the Hartree-Fock limit by perturbative methods”, J Chem Phys (Communication) 130 (2009) 231101

[16]. NA Besley, ATB GilbertPMW Gill, “Self-consistent-field calculations of core excited states”, J Chem Phys 130 (2009) 124308

[17]. J Deng, ATB Gilbert, PMW Gill, "Rydberg states of the helium atom", Int J Quantum Chem 109 (2009) 1915

[18]. DRB Brittain, CY Lin, ATB Gilbert, EI Izgorodina, PMW Gill, ML Coote, "The role of exchange in systematic DFT errors for some organic reactions", Phys Chem Chem Phys (Communication) 11 (2009) 1138

[19]. PMW Gill, ATB Gilbert, “Resolutions of the Coulomb operator. II. The Laguerre generator”, Chem Phys 356 (2009) 86

[20]. ATB Gilbert, NA Besley, PMW Gill, “Self-consistent field calculations of excited states using the Maximum Overlap Method (MOM)”, J Phys Chem A 112 (2008) 13164

[21]. SA Varganov, ATB Gilbert, PMW Gill, "A generalized Poisson equation and short-range self-interaction energies", J Chem Phys (Communication) 128 (2008) 241101

[22]. SA Varganov, ATB Gilbert, E Deplazes, PMW Gill, "Resolutions of the Coulomb operator", J Chem Phys (Communication) 128 (2008) 201104

[23]. CY Lin, ATB GilbertPMW Gill, “Calculating molecular vibrational spectra beyond the harmonic approximation”, Theor Chem Acc 120 (2008) 23

[24]. MA Addicoat, GF Metha, MA Buntine, ATB GilbertPMW Gill, “BFW: A density functional for transition metal clusters”, J Phys Chem A 111 (2007) 2625

[25]. HL Woodcock, M Hodoscek,ATB Gilbert, PMW Gill, HF Schaefer, BR Brooks, "Interfacing Q-Chem and CHARMM to perform QM/MM reaction path calculations", J Comput Chem 28 (2007) 1485

[26]. ATB Gilbert, PMW Gill, "A point-charge model for electrostatic potentials based on a local projection of multipole moments", Mol Simul 32 (2006) 1249

[27]. ATB Gilbert, CY Lin, SH Chien, MW Gill, M Head-Gordon, many others, “Advances in methods and algorithms in the Q-Chem 3.0 program package”, Phys Chem Chem Phys 8 (2006) 3172

[28]. AC Simmonett, ATB Gilbert, PMW Gill, “An optimal point-charge model for molecular electrostatic potentials”, Mol Phys 103 (2005) 2789

[29]. PMW Gill, ATB Gilbert, SW Taylor, G Friesecke, M Head-Gordon, "Decay behavior of least-squares coefficients in auxiliary basis expansions", J Chem Phys (Communication) 123 (2005) 061101

[30]. ATB Gilbert, PMW Gill, SW Taylor, "Extracting atoms from molecular electron densities via integral equations", J Chem Phys 120 (2004) 7887

[31]. ATB Gilbert, J Hirst, “Charge-transfer transitions in protein circular dichroism spectra”, Journal of Molecular Structure: THEOCHEM, 675 (1-3) (2004) 53

[32]. J Hirst, K Colella, ATB Gilbert, "Electronic Circular Dichroism of Proteins from First-Principles Calculations", J Phys Chem B 107 (42) (2003), 1181

[33]. Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, ..., JM Herbert, AI Krylov, PMW Gill, M Head-Gordon, "Q-Chem 2.0: A High-Performance Ab Initio Electronic Structure Program Package", J Comput Chem 21 (2000) 1532

[34]. PMW Gill, ATB Gilbert, TR Adams, “Rapid evaluation of two-centre two-electron integrals”, J Comput Chem 21 (2000) 1505

[35]. ATB Gilbert, AM Lee, PMW Gill, “Methods for constructing Stewart atoms”, J Mol Struct (Theochem) 500 (2000) 363

[36]. ATB Gilbert, PMW Gill, "Decomposition of exchange-correlation energies", Chemical Physics Letters 312(5):511-521 (1999)