Difference between revisions of "PChem322 f20 w3"
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Intro to WebMO - Computational Chemistry | Intro to WebMO - Computational Chemistry | ||
- Setup accounts | - Setup accounts | ||
| − | + | ||
| + | ====Water Calculation==== | ||
:* WebMO Job Manager | :* WebMO Job Manager | ||
:* Drawing structure (Build mode) | :* Drawing structure (Build mode) | ||
| Line 29: | Line 30: | ||
:* Cleaning up structure before submitting: "Comprehensive - Mechanics" and "Symmetrize." | :* Cleaning up structure before submitting: "Comprehensive - Mechanics" and "Symmetrize." | ||
:* Submitting job | :* Submitting job | ||
| − | [[File:WebMO_01.PNG| | + | [[File:WebMO_01.PNG|400px]] |
::- | ::- | ||
| + | ====Calculate Atomic Ionization Energies==== | ||
| + | http://esr.monmsci.net/wiki/images/9/9b/Ionization_energy_chart.pdf | ||
==Fri, Feb 12, 2021== | ==Fri, Feb 12, 2021== | ||
| + | ===Sec 2.5=== | ||
| + | :- Orthogonality | ||
| + | ::*[[Media:Orthogonality.pdf|worksheet]] | ||
| + | :- Normalization | ||
Latest revision as of 15:44, 12 February 2021
Mon, Feb 8, 2021
cont. Chapter 2
Section 2.2 cont.
- - traveling waves
- - Standing waves
- - Classical non-dispersive wave equation
- Example Problem 2.2
Weds, Feb 10, 2012
Section 2.3
- - development of the time-independent Schrodinger Equation
Thurs, Feb 11, 2021 - Lab
Sec 2.4
The structure of Operator Algebra
Operate on a 2x2 Rubiks Cube?
Intro to WebMO - Computational Chemistry - Setup accounts
Water Calculation
- WebMO Job Manager
- Drawing structure (Build mode)
- - Add hydrogens
- Editing structure (Adjust mode)
- Cleaning up structure before submitting: "Comprehensive - Mechanics" and "Symmetrize."
- Submitting job
- -
Calculate Atomic Ionization Energies
http://esr.monmsci.net/wiki/images/9/9b/Ionization_energy_chart.pdf
Fri, Feb 12, 2021
Sec 2.5
- - Orthogonality
- - Normalization