quimioinformÁtica&iqc.udg.edu/~eduard/quimio/quimioinformatica.pdfthe&project&(80%):&&...
TRANSCRIPT
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Eduard Ma(to – eduard.ma([email protected]
QUIMIOINFORMÁTICA
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THE PROGRAM
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SETMANA 1 Introducció a la química computacional
• Dilluns (1h) Introducció a l’assignatura.
• Dimarts (1h) Química computacional: fonaments.
• Dijous (2h) Pràc(ca: primers càlculs computacionals.
SETMANA 2 Fonaments de la química computacional
• Dijous (2h) Pràc(ca: Bases de càlcul, Z-‐matrix, op(mització de geometries i convergència.
• Divendres (2h) Teoria: Càlculs vibracionals i Hartree-‐Fock.
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SETMANA 3 ReacFvitat química (I)
• Dijous Pràc(ca: SuperZcies d’energia potencial (PES). Localització de TS. Mètodes QST2 i QST3.
• Divendres Pràc(ca: Exercicis de localizació de TS. Teoria: Energia de correlació. Mètodes variacionals.
Consistència de mida.
SETMANA 4 ReacFvitat química (II)
• Dijous Pràc(ca: Camins de reacció. Reacció Diels-‐Alder.
• Divendres Teoria: Teoria del funcional de la densitat. Mètodes post-‐HF.
27-‐28/02
20-‐21/02
Aula Infor. 2
Aula Infor. 3 (1h) PB25 (1h)
Aula Infor. 2
PB25
TREBALL EXEMPLE
EXAMEN EXEMPLE
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SETMANA 5 Càlcul de propietats i espectres.
• Dijous Pràc(ca: Energia de Correlació. Pràc(ca: Anàlisi dels orbitals i poblacions.
• Divendres Pràc(ca: Càlcul d’espectres NMR i propietats elèctriques. Pràc(ca: Repàs de conceptes.
SETMANA 6 PràcFca del projecte. (Guest Star: Pedro Salvador)
Aula Informà(ca 1 (2h)
Aula Informà(ca 1 (2h)
6-‐7/03
13-‐14/03
LIMIT PER DECIDIR TREBALL
21/03: Examen teòric (20%). 28/08: Presentació oral i entrega del treball (20% i 60%).
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THE EVALUATION
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To this aim, upon comple(on the student should:
-‐ Master the techniques presented in the course.
-‐ Be able to analyze results and report them.
-‐ Design a computaFonal study and perform it.
The theory behind the chemical concepts is important but the focus of this course is how to use them in pracFce.
PROJECT: Design a problem that can be tackled With the tools learnt in this course.
REPORT (60%) & ORAL PRESENTATION (20%)
EXAM (20%)
three 1 page reports
op(onal!
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FINAL EXAM
PROJECT (80%)
EXAM (20%)
WRITTEN ASSESSMENT (60%) ORAL PRESENTATION (20%)
ORAL EXAM
At least 3/10 score!
Compulsory!
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THE EXAM (20%):
-‐ It will NOT contain ques(ons like: “what is HF” or “define size-‐consistency”. -‐ It will include ques(ons like:
• Interpret the data obtained in Table 1. • Design a computa(onal study this chemical problem. • Which of the following methods is size-‐consistent? Which of them is varia(onal?
• A researcher located a TS of a reac(on and found 2 nega(ve eigenvalues. Is this a real TS? If the two eigenvalues correspond to mo(ons of C-‐H and C-‐C bonds, respec(vely, how would you improve his result?
• The energy of H is -‐0.5 a.u. If the energy of H2 was -‐1.18 a.u., what does it tell us about the stability of H2? If the FCI/CBS energy of H2 is -‐1.17 from which of the following methods comes the -‐1.18 value; HF, B3LYP or CISD?
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THE PROJECT (80%):
Design a chemical problem that can be solved computa(onally using the tools learnt in the course. Write a report (60%) and prepare an oral presenta(on of your project (20%).
You have plenty of freedom to choose your chemical problem but try to choose something feasible with the tools and resources available in this course. I want you to bring me your proposal of computa(onal study before 28th of February.
Report (deadline 28th March 9:00):
• max. length 10 pages; font size 10 or larger. • Send by e-‐mail to: ema([email protected]
Oral presentaFon (on the 28th March 9:00):
• 5 min talk + 5 min ques(ons.
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THE AIM OF THIS COURSE
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Learn computaFonal tools that can provide answers…
-‐ Obtain the opFmized structure of a molecule.
-‐ Make a judicious choice of the method.
-‐ Perform a reacFvity study of chemical reac(on.
-‐ Provide thermodynamical data, reac(on barrier.
-‐ MechanisFc details of the reac(on.
-‐ Obtain properFes: dipole moment, popula(on analysis.
-‐ Calculate spectra: IR, NMR
HOMO LUMO
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FOLLOWUP
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hap://iqc.udg.edu/~eduard/quimio.html
Slides & material always available at:
Notes may also be available there (I will try…)
If you want you can deliver the exercises (op(onal, no mark granted).