### PQS ab initio PROGRAM / PQSMol 量子化學計算軟體

### PQS *ab initio* PROGRAM is the quantum chemistry calculation software which completes the function where Hartree-Fock method and density functional method etc are well used. Good quality of parallel conversion efficiency and structural optimization routine with merit, can realize especially the high-speed characteristic in the calculation which it does as routine work such as property calculation and molecular structural search.

PQSMol is prepared as a graphical user interface. Besides the fact that it can do structural construction and the analysis of the calculation result easily, it is possible also for setting the parallel calculation and throwing to the cuing/queuing system to do on GUI. It is the software which it is easier to use even in the one which is inexperienced to calculation.

### Calculation method

- Molecular force place: Sybyl and UFF
- Semi- empirical molecular tracked method: MINDO/3, MNDO, AM1 and PM3
- Hartree-Fock method: RHF and UHF
- Møller-Plesset method of perturbation: MP2
- Density functional method: LDA and GGA (PBE, B97 and etc.), Hybrid (B3LYP, O3LYP and etc.)
- Solvent effect: COSMO
- Setting of outside place: Point charge, electrostatic field
- Quantum molecular kinetics method: BOMD
- QM/MM: ONIOM

### Structural estimate reaction analysis

- Structural optimization calculation: EF and GDIIS
- Transition state search: EF
- Reaction path: Scan and IRC

### Property calculation

- Thermodynamics physical properties: Enthalpy and entropy etc
- IR spectrum and Raman spectrum
- Circular dichroism spectrum (VCD)
- NMR:Chemical shift
- Dipole moment
- Polarizability
- Mulliken/Löwdin population analysis
- NBO analysis

### PQSMol function

PQSMol is graphical user interface of PQS *ab initio* PROGRAM.

### Structural construction function

- The structural construction which uses the fragment of the ring structural group and the like
- The structural optimization which uses the molecular force place
- Search of symmetry it sets
- Customization of fragment library

### Structural construction function

- Indication in energy level diagram
- Equivalent surface indication of 3 dimensional data: Molecular track and density of electric charge etc
- Graphical representation of various spectra: IR and Raman, NMR and VCD
- Animation indication: Structural optimization calculation, standard vibrational analysis and quantum MD calculation

### Structural construction function

- Calculation method, calculation setting of basis function and property etc
- Throwing management of calculation job
- Node control of parallel calculation

You can use with environment below:

- Windows
- Linux
- Mac