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Outline:
GAMESS, Gaussian, MOPAC, NWChem முதலிய computational chemistry programme களுக்கு input fileகளை உருவாக்குதல்.: GAMESS மற்றும் Gaussian software இல் கிடைக்கப்பெற்ற output fileகளை வைத்து Molecular orbitals மற்றும் and calculated IR spectrum ஐ காண்பது.:
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