SIAS Research Forum
organizing
Embedded Files
Schedule
Schedule
Day 1
7.30 pm
How to use HPC system
How to use HPC system
Day 2
7.30 pm
Introduction to Computational Chemistry
Introduction to Computational Chemistry
Day 3
7.30 pm
Background of DFT
Background of DFT
Basis set selection
Basis set selection
Day 4
7.30 pm
Optimization of structures
Optimization of structures
How to draw Chemical structures in Gauss View
Making Gaussian Input: Single point calculations and optimization of chemical structure
Calculations and analysis (HOMO-LUMO analysis, Energy Gap, Mullikan Charge, etc)
Metal complexes calculations
Organometallic complexes
Two basis set calculation
Day 5
7.30 pm
Excited state and Absorption spectra calculation and Analysis
Excited state and Absorption spectra calculation and Analysis
TDDFT Calculation Frequency and IR spectra calculations
NMR spectra calculation
Day 6
7.30 pm
Transition state calculations and analysis
Transition state calculations and analysis
Day 7
7.30 pm
TDDFT calculations
TDDFT calculations
Day 8
7.30 pm
NBO Calculations and analysis
NBO Calculations and analysis
Day 9
7.30 pm
PES Calculations and analysis
PES Calculations and analysis
Day 10
7.30 pm
Assignemnt Evaluation
Assignemnt Evaluation
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