Original Input File System - Open-Quantum-Platform/openqp GitHub Wiki
The input file of OQP utilizes the Python ini-style config. (https://docs.python.org/3/library/configparser.html) Input is divided into several groups:
- [input] Group: Description of the molecular system and Quantum Chemical method
| KEYWORD |
Description |
| system |
Atomic Numbers and XYZ coordinate |
| charge |
Charge of the system (default: 0) |
| multiplicity |
Spin multiplicity for SCF (default=1) |
| basis |
Basis Sets. Any basis sets in basis_sets sub-folder can be used. |
| method |
Quantum theory (default=HF) Available methods are HF and TDHF |
| functional |
The exchange-correlation (XC) functional for DFT. Virtually most of XC functionals of libXC can be used. |
| runtype |
energy (default) or gradient |
- [guess] Group: Initial guess
| KEYWORD |
Description |
| guess |
huckel (default) or hcore |
| file |
The path and file name of converged MO |
- [scf] Group: Options of Self-Consistent Field methods of HF and DFT
| KEYWORD |
Description |
| type |
rhf, rohf and uhf |
| maxit |
Maximum iteration of SCF (default: 30) |
| conv |
Convergency Creteria of SCF (default: 1.0e-6) |
| incremental |
Incremental Fock Build (default: true) |
| properties |
Atomic charges (Mulliken, Lodin) and Moments (el_mom) |
| gradient |
Calculating gradient (default: false) |
| save_molden |
Saving molden file (default: true) |
- [tdhf] Group: Options of linear response theories such as TDDFT, SF-TDDFT and MRSF-TDDFT
| KEYWORD |
Description |
| type |
rpa (TDDFT, default), tda (Tamm Dancoff Approximation to TDDFT), sf (SF-TDDFT), mrsf (MRSF-TDDFT) |
| nstate |
Number of response states (default: 1) |
| target |
Target state for Property Calculation (default:1) |
| maxit |
Maximum iteration of Davidson Iteration (default: 50) |
| multiplicity |
Target Spin States |
| conv |
Convergency Creteria of Davidson Iteration (default: 1.0e-6) |
| zvconv |
Convergency Creteria of Z Vector Step (default: 1.0e-06) |
| nvdav |
Maximum iteration of Z Vector Step (default: 50) |
| properties |
Atomic charges (Mulliken, Lodin) and Moments (el_mom) of Target State |
| gradient |
Calculating gradient (default: false) |
- [dftgrid] Group: Options of Numerical Grids
| KEYWORD |
Description |
value |
| rad_type |
Type of radial grid |
mhl (default), log3, ta, becke |
| rad_npts |
Number of radial grid points |
96 (default) |
| ang_npts |
Number of angluar grid points |
302 (default) |
| partfun |
Type of Partition Function |
ssf (default), becke, erf, sstep2, sstep3, step5, sstep5 |
| prund |
Pruning grid points |
ao (default), SG1 |
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