Pertemuan I

 Standar Kompetensi ◦ Menerapkan model matematis dengan bantuan komputer untuk menyelesaikan masalah kimia  Kompetensi Dasar: ◦ Menggunakan metode-metode mekanika kuantum ◦ Menggunakan metode-metode optimasi geometri ◦ Menyelesaikan masalah eksperimental kimia dengan khemometri ◦ Menterjemahkan kode program perangkat lunak untuk menyelesaikan masalah kimia

 Cramer, C. J., 2004, Essentials of Computational Chemistry, Theories and Models, John Wiley & Sons Ltd  Frisch M. J., Trucks G. W., Schlegel H. B., Scuseria G. E., Robb M. A. et al., 1995, Gaussian98 (Revision A.1), Gaussian, Inc., Pittsburgh PA  Leach, A. R., 2001, Molecular Modelling, Principles and Applications, Pearson Education Ltd., Essex  Rogers, D. W., 2003, Computational Chemistry Using the PC, John Wiley & Sons, Inc.  Young, D. C., 2001, Computational Chemistry, A Practical Guide for Applying Techniques to Real Worlds Problems, Wiley-Interscience, New York

 Tugas: ◦ Penulisan Z-matrix ◦ Essay  Aktivitas dalam diskusi  Praktikum dan Pelaporan  Test tertulis (komprehensif)  Remidiasi untuk tiap KKD: ◦ Tugas + ujian lisan

 Tata cara dan aturan perkuliahan mengikuti aturan fakultas dan jurusan sesuai dengan buku pedoman fakultas dan jurusan.  Kehadiran harus > 50% untuk tiap KKD, apabila kurang maka dikenakan sanksi tidak boleh mengikuti tes evaluasi kompetensi.  Tugas harus dikumpulkan sesuai dengan waktu yang diberikan. Keterlambatan mengumpulkan tugas mengakibatkan tugas tidak dinilai.  Konsultasi materi dapat dilakukan kapanpun pada jam kerja. Konsultasi melalui (alamat Materi sepanjang tidak melanggar copyright, akan diupload di

Pendahuluan

 Kimia Teori?  Kimia Komputasi/Komputasi Kimia ◦ How does our modelling of intermolecular forces and potential energy surfaces yield a powerful understanding of natural systems at the molecular and ionic level ◦ The underlying physical laws necessary for the mathematical description of a large part of physics and the whole of chemistry are thus completely known, and the only difficulty is that the exact application of these laws leads to equations much too difficult to be soluble ◦ Computation is the use of digital technology to solve the mathematical equations defining a particular theory or model.

 The term theoretical chemistry may be defined as the mathematical description of chemistry.  The term computational chemistry is generally used when a mathematical method is sufficiently well developed that it can be automated for implementation on a computer. ◦ Note that the words “exact” and “perfect” do not appear in these definitions.  Very few aspects of chemistry can be computed exactly, but almost every aspect of chemistry has been described in a qualitative or approximately quantitative computational scheme.  The biggest mistake a computational chemist can make is to assume that any computed number is exact.

 Computable Properties ◦ Structure ◦ Potential Energy Surface ◦ Chemical Properties  Cost and Efficiency ◦ Intrinsic Value ◦ Hardware and Software ◦ Algorithm

 Energi  Elektrostatik  Unit Atomik  Thermodinamika  Mekanika kuantum  Mekanika Statistik

 Koordinat Eksternal ◦ Kartesian ◦ Polar  Reference di luar sistem yang diamati  Kelebihan:  Kekurangan:  Koordinat internal ◦ Z-matrik  Reference pada sistem yang dipelajari  Kelebihan.  Kekurangan.