Comp Chem 01 - Revision history

Bes: /* About the Software */

2020-04-10T14:27:09Z

About the Software

Bes: /* Running a job */

2020-04-09T17:49:23Z

Running a job

Bes: /* Running a job */

2020-04-09T14:40:56Z

Running a job

Bes: /* Running a job */

2020-04-09T14:40:29Z

Running a job

Bes: /* Running a job */

2020-04-09T14:40:03Z

Running a job

Bes: /* Running a job */

2020-04-09T14:38:38Z

Running a job

Bes: /* Running a job */

2020-04-09T14:37:55Z

Running a job

Bes: /* Running a job */

2020-04-09T14:35:52Z

Running a job

Bes: /* Monmouth College's Computational Resources */

2020-04-09T14:35:11Z

Monmouth College's Computational Resources

Bes: /* Why do Computational Work */

2020-04-09T14:16:58Z

Why do Computational Work

← Older revision		Revision as of 14:27, 10 April 2020
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	After attending a few workshops on computational chemistry (one in 2003 where i meet Jeff Draves, a Monmouth College Physical Chemistry faculty member - the job i now hold) i learned about [https://www.webmo.net/ WebMO]. Version 1.0 was released in Feb 2000. WebMO is a free internet-based management system for computational chemistry. Being internet-based, access to the resource is very easy for users and does not require much IT maintenance. The main task of WebMO is to prepare the input file for a computational software, aka "computational engine". There are a number of free computational engines available that can be interfaced to WebMO. The history of WebMO is not clearly touted on the WebMO webpage, but it was started by William F. Polik of Hope College and 2001 Hope Chemistry graduate Jordan Schmidt. WebMO has been spun off from the College as WebMO LLC. [https://hope.edu/offices/computing-information-technology/computational-science-modeling/ Hope College's COMPUTATIONAL SCIENCE AND MODELING Laboratory] carries on the WebMO tradition.		After attending a few workshops on computational chemistry (one in 2003 where i meet Jeff Draves, a Monmouth College Physical Chemistry faculty member - the job i now hold) i learned about [https://www.webmo.net/ WebMO]. Version 1.0 was released in Feb 2000. WebMO is a free internet-based management system for computational chemistry. Being internet-based, access to the resource is very easy for users and does not require much IT maintenance. The main task of WebMO is to prepare the input file for a computational software, aka "computational engine". There are a number of free computational engines available that can be interfaced to WebMO. The history of WebMO is not clearly touted on the WebMO webpage, but it was started by William F. Polik of Hope College and 2001 Hope Chemistry graduate Jordan Schmidt. WebMO has been spun off from the College as WebMO LLC. [https://hope.edu/offices/computing-information-technology/computational-science-modeling/ Hope College's COMPUTATIONAL SCIENCE AND MODELING Laboratory] carries on the WebMO tradition.
		+
		+	WebMO is an interface to computational engines. The engine we will be using is from Gaussian and is a version 03, meaning the 2003 version. At this time (2020) there have been two additional releases 2009 and 2016. An online version of the [https://wanglab.hosted.uark.edu/g03guide/G03Guide/www.gaussian.com/g_ur/g03mantop.htm Gaussian03 manual] is available.

	==Why do Computational Work==		==Why do Computational Work==

← Older revision		Revision as of 17:49, 9 April 2020
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	The following is a set of activities meant to train you in the use of WebMO and computational chemistry approaches.		The following is a set of activities meant to train you in the use of WebMO and computational chemistry approaches.
−	:1) [[Intro_WebMO_1\|~~Introductory WebMO lab #~~1]]	+	:1) [[Intro_WebMO_1\|Exercise 1 -Study of H-X-H Bond Angles]]
		+	:2) [[Intro_WebMO_2\|Exercise 2 - Study of the Molecular Orbitals in Ethene, CH<sub>2</sub>CH<sub>2</sub>]]
		+	:3) [[Intro_WebMO_3\|Exercise 3 - Study of Rotation Barrier Energy about Carbon-Carbon Bonds]]

← Older revision		Revision as of 14:40, 9 April 2020
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	The following is a set of activities meant to train you in the use of WebMO and computational chemistry approaches.		The following is a set of activities meant to train you in the use of WebMO and computational chemistry approaches.
−	:1) [[Intro_WebMO_1 Introductory WebMO lab #1]]	+	:1) [[Intro_WebMO_1\|Introductory WebMO lab #1]]

← Older revision		Revision as of 14:40, 9 April 2020
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	The following is a set of activities meant to train you in the use of WebMO and computational chemistry approaches.		The following is a set of activities meant to train you in the use of WebMO and computational chemistry approaches.
−	[[Intro_WebMO_1 Introductory WebMO lab #1]]	+	:1) [[Intro_WebMO_1 Introductory WebMO lab #1]]

← Older revision		Revision as of 14:40, 9 April 2020
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	:[[File:Screen Shot 2020-04-09 at 9.26.41 AM.png\|400px]]		:[[File:Screen Shot 2020-04-09 at 9.26.41 AM.png\|400px]]

−	[Intro_WebMO_1 Introductory WebMO lab #1]	+	The following is a set of activities meant to train you in the use of WebMO and computational chemistry approaches.
		+	[[Intro_WebMO_1 Introductory WebMO lab #1]]

@@ Line 30: / Line 30: @@
 ===Running a job===
-Once you log on you will be meet by the "webMO Job Manager" window:
+Once you log on you will be meet by the "WebMO Job Manager" window:
-:[[File:Screen Shot 2020-04-09 at 9.26.41 AM.png|400px]]
+:[[File:Screen Shot 2020-04-09 at 9.23.54 AM.png|400px]]
 In order to start/submit a job, you need to select the ''New Job / Create New Job'' tab in the upper left corner. This will then lead you to the "Build Molecule" window:
-:[[File:Screen Shot 2020-04-09 at 9.23.54 AM.png|400px]]
+:[[File:Screen Shot 2020-04-09 at 9.26.41 AM.png|400px]]
 [Intro_WebMO_1 Introductory WebMO lab #1]

@@ Line 25: / Line 25: @@
 ==Monmouth College's Computational Resources==
-MC has host WebMO Pro (version 18) with the main computational engine, Gaussian 03. When logging into the systems you will first see this welcome screen, your Username and Password came from or will be provided in lab.
+MC hosts WebMO Pro (version 18.002p) with the main computational engine, Gaussian 03. The "pro" version allows for more advanced visualization of the output file. Gaussian 03, as the name implies is the 2003 version of the [https://gaussian.com/ Gaussian] engine. When logging into the systems you will first see this welcome screen, your Username and Password came from or will be provided in lab.
 [[File:Screen Shot 2020-04-09 at 8.50.13 AM.png|400px]]

@@ Line 19: / Line 19: @@
 ==Why do Computational Work==
-From Hope College's CSM Laboratory state of "MOTIVATION"
+From Hope College's CSM Laboratory statement of "MOTIVATION"
 :''Computational modeling is one of the most significant developments in scientific inquiry in the 20th Century. While scientific research has been successful in identifying the fundamental laws that govern our world, the advances promised by these discoveries have not been fully realized because the real-world systems governed by these laws are often extraordinarily complex. Computer-based modeling provides a way to understand and predict the behavior of complex systems based on knowledge of these fundamentals laws combined with experimental and/or observational data.''