The focus is on applications in this course which introduces the student to contemporary computational quantum chemistry (Hartree-Fock, post-Hartree-Fock, and density functional theory methods), using the state of-the-art computer code GAMESS-US running on UNIX workstations and computer servers. Elementary introduction to the UNIX operating system is given. Subjects include: basis sets; optimization of molecular geometry; prediction of molecular properties; calculation of infra-red and Raman...
The focus is on applications in this course which introduces the student to contemporary computational quantum chemistry (Hartree-Fock, post-Hartree-Fock, and density functional theory methods), using the state of-the-art computer code GAMESS-US running on UNIX workstations and computer servers. Elementary introduction to the UNIX operating system is given. Subjects include: basis sets; optimization of molecular geometry; prediction of molecular properties; calculation of infra-red and Raman...
