Test Set for deMon2k Installation

No. | Test type | Input molecule |

| ||

1 | Input syntax | H_{2}O |

2 | Primitive coordinates | CH |

3 | Cartesian dummy atom | CH |

4 | Add dummy atom to Z-Matrix | HCN |

5 | Coordinate substitution RRA | HO |

6 | Redundant optimization with RRA | HO |

7 | Coordinate substitution RAA | HO |

8 | Redundant optimization with RAA | HO |

9 | Generation of Z-Matrix | CH |

10 | Symmetry adapted input | CH |

11 | Symmetry analyzer | CH (Cubane) |

14 | Mixed input | CO@MgO |

16 | Basis set substitution | HCN |

17 | User defined basis set | O |

18 | Charged molecule | [BH] |

19 | Exchange of molecular orbitals | N |

20 | Projection of molecular orbitals | [Cu(HO)] |

21 | Fractional occupation | Cu |

27 | Spherical (5d) orbitals | Fe(CH) |

28 | Cartesian (6d) orbitals | Fe(CH) |

29 | CONVENTIONAL ERI calculation | CH |

30 | DIRECT ERI calculation | CH |

31 | MULTIPOLE ERI calculation | CH |

34 | OMA mixing | CrF |

35 | Dynamical level SHIFT | CrP(CpMe) |

75 | GRID/DIRECT/PRINT calculation | CHCOCH |

77 | GRID/DIRECT/VWN calculation | CHNHCOCH |

78 | EMBEDDING calculation | NaCl@324 |

80 | Semilocal ECP integral derivatives | Au |

81 | ECP, BASIS and AUXIS pointers | AuH |

82 | ECP frequency analysis | Au |

83 | Numerical integration of local ECP integrals | Fe(CO) |

85 | MCP gradients | Cu |

86 | FREEZE CORE with MULTIPOLE ERIS | CH |

94 | Linear dependencies in basis set | HO |

95 | Full population analysis | HO |

96 | OLYP/BASIS exchange-correlation | NiH |

97 | OLYP/AUXIS exchange-correlation | NiH |

98 | Linear basis set dependencies | HO |

100 | Optimization with empirical dispersion term | (CH-CH-CH) |

103 | Numerical polarizabilities with AUXIS | CO |

117 | VERBOSE molecular dynamics | Na |

121 | Generate MD trajectory | Na |

150 | Unrelaxed potential energy surface scan | HCN |

151 | Adiabatic potential energy surface scan | HCN |

161 | localization with - energy separation | CH |

165 | Analytical dynamical polarizability | NH |

242 | Saddle interpolation | HCN |

243 | Hierarchical TS search | HCN |

257 | Chemical shifts of all centers; standard output | CH |

258 | Chemical shifts with tensor output in C symmetry | NH |

259 | Chemical shifts of selected centers; tensor output | HO |

270 | Polarizability with analytic VWN kernel | HO |

271 | Polarizability with numerical VWN kernel | HO |

272 | Polarizability with finite field (VWN) | HO |

283 | Bader analysis with non-nuclear attractors | NH |

284 | Bader analysis with very close CPs | CH |

285 | Bader analysis with full output | CH |

291 | Bondpath generation with non-nuclear attractors | Li |

293 | Dynamic closed shell VWN polarizability | HO |

331 | Forward IRC with calculated Hessian | HCN <-> CNH |

443 | BOMD with Nose-Hoover chain Thermostat | HO |

455 | Second row 1s XRAY calculation | HS |

464 | Fukui reactivity analysis with Loewdin | CH |

488 | GGA Magnetizability with BASIS/GRID DIRECT | CHNH |

507 | XAS S1s alpha with S and O augmentation | SO |

514 | XES calculation with one MO | HO |

522 | Optimization and vibrational thermo corrections | CH |

536 | Alignment with 5 pattern and enantiomers | Na |

548 | Iterative Hirshfeld population analysis | LiH |

609 | CHARMM QM/MM step of RNA fragment | RNA |

612 | BOMD group constraints | Glycerol/Water |

648 | Average bond length analysis of BOMD trajectory | Glycerol |

680 | MM Cartesian optimization, freq and thermo | (HO) |

703 | QM/MM Cartesian opt. with QM vdW | Glycin@HO |

714 | QM/MM Internal Z-Matrix optimization | (HO) |

720 | QM/MM opt. of mixed input with Cart. const. | (HO) |

806 | Nuclear spin-rotation constants | SO |

826 | Foster-Boys MO localization | 3-CH-CH |

834 | FOCK/OPT+FREQ/ERIS DIRECT/GEN-A2* | CH |

849 | Fock optimization with generated Z-Matrix | CH |

853 | M06 optimization | CHCOCH |

861 | PBE0/OPT+FREQ+ALPHA/GEN-A2* | CH |

874 | B3LYP XAS transition state for O1s alpha | HO |