Processing Methods
| Classical energy and force calculation (Calculation of energy and forces done with a molecular mechanics description (from Tinker) and a continuum solvation (from ddX).) ; Parameters: amber99 force field
Classical molecular dynamics (Molecular dynamics simulation done with a molecular mechanics description (from Tinker) and a continuum solvation (from ddX).) ; Parameters: amber99sb force field
MP2 (Møller-Plesset 2 calculations of the quantum mechanical ground state energy (done with Psi4) with a continuum solvation (ddX).)
TDDFT (Time dependent density functional theory calculations of the excitation energies (done with Psi4) with a continuum solvation (ddX).)
ADC(2) (Algebraic diagrammatic construction 2 calculations of the excitation energies (done with Psi4 and adcc) with a continuum solvation (ddX).) |
Software
| Psi4 Version: branch: master, commit: 990b0e8 (https://github.com/psi4/psi4) LGPL-3.0 doi: 10.1063/5.0006002 (D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, "Psi4 1.4: Open-Source Software for High-Throughput Quantum Chemistry", J. Chem. Phys. 152(18) 184108 (2020).)
Tinker/ddX Version: branch: ddx, commit: d53669b (https://github.com/ddsolvation/tinker-ddX) Custom doi: 10.1021/acs.jctc.8b00529 (Tinker 8: Software Tools for Molecular Design Joshua A. Rackers, Zhi Wang, Chao Lu, Marie L. Laury, Louis Lagardère, Michael J. Schnieders, Jean-Philip Piquemal, Pengyu Ren, and Jay W. Ponder J. Chem. Theory Comput. 2018, 14, 10, 5273-5289)
ADC-Connect Version: 0.15.17 (https://github.com/adc-connect/adcc) LGPL-3.0 doi: 10.1002/wcms.1462 (adcc: A versatile toolkit for rapid development of algebraic-diagrammatic construction methods Michael F. Herbst, Maximilian Scheurer, Thomas Fransson, Dirk R. Rehn, Andreas Dreuw WIREs Computation Molecular Science 2020, 10, 6, e1462) |
Environments
| Tinker/ddX, Intel compiler, 1 computing nodes, PPN: 10
Psi4/ddX/adcc conda environment, GNU compiler, 1 computing nodes, PPN: 10 |
Processing Steps
| 1. Generation ; Methods: Classical energy and force calculation ; Software: Tinker/ddX ; Environment: Tinker/ddX
2. Generation ; Methods: Classical molecular dynamics ; Software: Tinker/ddX ; Environment: Tinker/ddX
3. Generation ; Methods: MP2, TDDFT ; Software: Psi4/ddX ; Environment: Psi4/ddX/adcc conda environment
4. Generation ; Software: Psi4/adcc/ddX ; Environment: Psi4/ddX/adcc conda environment
5. Analysis ; Software: Jupyter notebook, numpy, matplotlib |