Quantum Chemistry (CME1)15 ECTS
(englische Bezeichnung: Quantum Chemistry)
(Prüfungsordnungsmodul: Quanten u. Computerchemie)

Lehrveranstaltungen:

• A. Quantum Chemistry I (2L, 1S)
  • Quantum Chemistry I / Quantenchemie I (WS 2018/2019)
    (Vorlesung, 2 SWS, Andreas Görling, Mi, 11:15 - 13:00, H2 Egerlandstr.3)
  • Quantum Chemistry I - Exercises / Übung zur Quantenchemie I (WS 2018/2019)
    (Übung, 1 SWS, Jannis Erhard et al., Fr, 8:00 - 10:00, 0.113-12)
• B. Quantum Chemistry II (2L, 1S)
  • Quantum Chemistry II (SS 2018)
    (Vorlesung, 2 SWS, Andreas Görling et al., Do, 8:15 - 10:00, 0.113-12)
  • Quantum Chemistry II (Seminar) (SS 2018)
    (Übung, 1 SWS, Jannis Erhard et al., Fr, 10:00 - 11:00, CCC 2.207, TH1.805; Mo, 12:30 - 16:00, TH1.805)
• C1. Scientific programming (2S)

  Attendance in lab course is compulsory!

  • Scientific Programming / Wissenschaftliches Programmieren (WS 2018/2019)
    (Praktikum, 2 SWS, Andreas Heßelmann et al., Do, 9:00 - 10:30, CCC 2.202a)
• C2. Handling of computer systems in science (2S)

  Attendance in lab course is compulsory!

  • Handling of computer systems in science (SS 2018)
    (Praktikum, 2 SWS, Wolfgang Hieringer et al., Fr, 11:15 - 13:00, CCC 2.202a)
• C3. Training in computer chemistry (4LAB)

  Attendance in lab course is compulsory!

  • Practical Training in Computer Chemistry / Praktikum Computerchemie (WS 2018/2019)
    (Praktikum, Andreas Görling et al., Blockpraktikum)
  • Practical training in computer chemistry (SS 2018)
    (Praktikum, 4 SWS, Andreas Görling et al., nach Vereinbarung)

Inhalt:

• Introduction to modern methods and the current research issues in the field of quantum and computer chemistry

• Basics of scientific programming and handling of computer systems in science

• Creating a self-written computer program to a problem situation in the field of quantum and computer chemistry, and demonstration of the functionality

• Practical studies on selected chapters of quantum and computer chemistry at an advanced level
  

Lernziele und Kompetenzen:

Students

• sound knowledge in basic methods of quantum and computer chemistry

• are able to create computer programs for scientific purposes, to install and use scientific software on work stations and compute clusters

• apply quantum chemical methods to scientific questions under guidance.

Bemerkung:

Module compatibility: M.Sc. Chemie / M.Sc. Molecular Science (Elective module)

Organisatorisches:

Module frequency: A and C1 winter term; B, C2 und C3 summer term

Verwendbarkeit des Moduls / Einpassung in den Musterstudienplan:

1. Chemie (Master of Science): 1-3. Semester
   (Po-Vers. 2009 | NatFak | Chemie (Master of Science) | Wahlpflichtmodul | Quanten u. Computerchemie)

Studien-/Prüfungsleistungen:

Quanten- und Computerchemie (Prüfungsnummer: 65301)

(englischer Titel: Oral Examination or Examination (Klausur) on Quantum and Computer Chemistry)

Prüfungsleistung, mündliche Prüfung, Dauer (in Minuten): 45, benotet

Anteil an der Berechnung der Modulnote: 100.0 %

weitere Erläuterungen:
Quantum Chemistry I/II: O45 (PL)
Scientific Programming: EX (SL)
Handling of computer systems: EX (SL)
Training in Computer Chemistry: LAB (SL)
Grading procedure: Result of the oral examination (100%)

Prüfungssprache: Englisch

Erstablegung: WS 2018/2019, 1. Wdh.: SS 2019

1. Prüfer:

Andreas Görling