List of keywords

Settings are given in the setting inputfile by using the below keywords. The order of the keywords in the setting inputfile does not matter at all.

  • basisset;x

x=bassiset used in calculation. STO2G, STO3G, DZ, DZP, 3-21G, 6-31ppGss (6-31++G**), 6-31Gs (6-31G*), 6-31pGs (6-31+G*).

Integrals

  • None

Initial Method

  • Initial Method;x

Method to use during SCF. x=HF for Hartree-Fock calculation. x=UHF for unrestricted Hartree-Fock calculation.

  • UHF mix guess;x

Mix initial coefficients to break spin symmetry

SCF

  • SCF Energy Threshold;x

Threshold for convergence of the SCF, given as x

  • SCF RMSD Threshold;x

Threshold for convergence of the SCF, given as x

  • SCF Max iterations;x

Maximum SCF iterations

  • DIIS;x

Activation of DISS, x=Yes

  • Keep Steps;x

Number of steps saved in the DIIS algorithm

Perturbation

  • MPn;x

Møller-Plesset energy correction, x=MP2

Properties

  • Charge;x

Calculation of atomic charges. x=Mulliken gives Mulliken charges. x=Lowdin gives Lowdin charges.

  • Dipole;x

Calcultion of molecular dipolemomemnt. x=Yes for calcultion.

  • Excitation energy;x

Calculation of excitation energies. x=RPA for using TDHF/RPA.

Geomoetry Optimization

  • GeoOpt;x

Turns on geometry optimization. x=Yes to turn it on. Only works for Hartree-Fock.

  • Max iteration GeoOpt;x

Maximum geometry optimization steps.

  • Geometry Tolerance;x

Tolerance for convergence, given as x

  • Gradient Descent Step;x

Gradient scaling factor in Gradient Descent algorithm

  • Force Numeric;x

Choose to evaluate Forces numerically. x=Yes to activate. Only works for Hartree-Fock.

Configuration Interaction

  • CI;x

To get exciation energies with CI singles. x=CIS

Couple Cluster

  • CC;x

To run CCSD, x=CCSD. To run CCSD(T), x=CCSD(T)

  • CC Max iterations;x

Maximaum CC amplitudes iterations.

  • CC RMSD Threshold;10

RMSD Threshold for T1 and T2, given as x

  • CC Energy Threshold;10

Energy change Threshold for CC, given as x

Ab-Inition Molecular Dynamics

  • stepsize;x

Integration stepsize for the movement of the nuclei.

  • steps;20

Number of steps for the dynamics simulation