Intro WebMO 2 - Revision history

Bes at 18:12, 9 April 2020

2020-04-09T18:12:32Z

Bes at 18:12, 9 April 2020

2020-04-09T18:12:15Z

Bes: /* Structure of CH4 */

2020-04-09T18:11:40Z

Structure of CH4

Bes at 18:10, 9 April 2020

2020-04-09T18:10:49Z

Bes: Created page with "(4/9/20, bes) in progress..."

2020-04-09T17:49:46Z

Created page with "(4/9/20, bes) in progress..."

New page

(4/9/20, bes)

in progress...

← Older revision		Revision as of 18:12, 9 April 2020
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	(4/9/20, bes)		(4/9/20, bes)

−	~~in progress...~~
	The following activities is a modification of [http://www.computationalscience.org/ccce/Lesson1/Lab1_WebMO.pdf this]...		The following activities is a modification of [http://www.computationalscience.org/ccce/Lesson1/Lab1_WebMO.pdf this]...

@@ Line 23: / Line 23: @@
 :::[[File:Screen Shot 2020-04-09 at 1.06.25 PM.png|400px]]
 : - Once the job is complete, click on the hyperlinked name to open the “View Job” window.
-:- Scroll down to the Molecular Orbitals table. Using the energy values and occupancy as your judge, identify the HOMO and LUMO. View these orbitals by click on the magnifying
+:- Scroll down to the Molecular Orbitals table. Using the energy values and occupancy as your judge, identify the HOMO and LUMO. View these orbitals by click on the magnifying glass icon. The orbitals can be rotated by clicking and dragging in the viewer window.

@@ Line 6: / Line 6: @@
 '''''Exercise 2 - Study of the Molecular Orbitals in Ethene, CH<sub>2</sub>CH<sub>2</sub>'''''
 '''Note: this calculation is a 2-step process:
 :1) Optimize Geometry, then,
@@ Line 22: / Line 21: @@
 :- Click the "New Job Using This Geometry" button at the bottom of the window, then click the blue “continue” arrow,
 :- Setup the job as shown below and submit:
-[[File:Screen Shot 2020-04-09 at 1.06.25 PM.png|400px]]
+:::[[File:Screen Shot 2020-04-09 at 1.06.25 PM.png|400px]]
 : - Once the job is complete, click on the hyperlinked name to open the “View Job” window.
 :- Scroll down to the Molecular Orbitals table. Using the energy values and occupancy as your judge, identify the HOMO and LUMO. View these orbitals by click on the magnifying
   glass icon. The orbitals can be rotated by clicking and dragging in the viewer window.

← Older revision		Revision as of 18:10, 9 April 2020
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	in progress...		in progress...
		+	The following activities is a modification of [http://www.computationalscience.org/ccce/Lesson1/Lab1_WebMO.pdf this]...
		+
		+	'''''Exercise 2 - Study of the Molecular Orbitals in Ethene, CH<sub>2</sub>CH<sub>2</sub>'''''
		+
		+	===Structure of CH<sub>4</sub>===
		+	'''Note: this calculation is a 2-step process:
		+	:1) Optimize Geometry, then,
		+	:2) Calculate Molecular Orbitals.
		+
		+	:- Click “New Job”, then “Create New Job”. The Build Molecule window opens,
		+	:- Build C2H2 using the knowledge gained from the previous WebMO activity.
		+	::To build a C-C, with a single carbon on the workspace, click-hold-drag to one side and release. You should now have C-C. Click-hold-drag from the center of one C atom to the center of the other C atom to form the double bond.
		+	:- Choose Clean-Up > Comprehensive – Mechanics. You should now have ethene.
		+	:- Click the blue “continue” arrow in the lower right side of the Build Molecule window. If you receive the following message when stepping forward, select "cancel" and then symmetrize the molecule by clicking on the red icon (10th item in the left toolbar).
		+	:::[[File:Screen Shot 2020-04-09 at 12.59.11 PM.png\|400px]]
		+	:- Setup the job as shown below and submit:
		+	:::[[File:Screen Shot 2020-04-09 at 1.02.26 PM.png\|400px]]
		+	:- Once the job is complete, click on the hyperlinked name to open the “View Job” window.
		+	:- Click the "New Job Using This Geometry" button at the bottom of the window, then click the blue “continue” arrow,
		+	:- Setup the job as shown below and submit:
		+	[[File:Screen Shot 2020-04-09 at 1.06.25 PM.png\|400px]]
		+	: - Once the job is complete, click on the hyperlinked name to open the “View Job” window.
		+	:- Scroll down to the Molecular Orbitals table. Using the energy values and occupancy as your judge, identify the HOMO and LUMO. View these orbitals by click on the magnifying
		+	glass icon. The orbitals can be rotated by clicking and dragging in the viewer window.