Difference between revisions of "ORCA---Computational-Chemistry/C2/Installation-of-ORCA-on-Windows/English"

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(Created page with "'''Title of the script''': '''Installation of orca on Windows OS''' '''Author: '''Madhuri Ganapathi '''Keywords''': Orca, Windows 10 OS, zip files, Orca Forum, register, l...")
 
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We need to download all 3 parts one at a time.
 
We need to download all 3 parts one at a time.
 
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|| Click on [https://orcaforum.kofo.mpg.de/app.php/dlext/?view=detail&df_id=172 ORCA 5.0.][https://orcaforum.kofo.mpg.de/app.php/dlext/?view=detail&df_id=172 4][https://orcaforum.kofo.mpg.de/app.php/dlext/?view=detail&df_id=172 , Windows,64bit, .zip Archive, Part 1/3]
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|| Click on  
  
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[https://orcaforum.kofo.mpg.de/app.php/dlext/?view=detail&df_id=195 ORCA 5.0.4, Windows, 64bit, .zip Archive, Part 1/3]
  
 
Point to the Details  
 
Point to the Details  
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|| Show the downloading files.
 
|| Show the downloading files.
  
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Click on [https://orcaforum.kofo.mpg.de/app.php/dlext/?view=detail&df_id=172 ORCA 5.0.][https://orcaforum.kofo.mpg.de/app.php/dlext/?view=detail&df_id=172 4][https://orcaforum.kofo.mpg.de/app.php/dlext/?view=detail&df_id=172 , Windows, 64bit, .zip Archive, Part 2/3]  
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Click on  
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[https://orcaforum.kofo.mpg.de/app.php/dlext/?view=detail&df_id=196 ORCA 5.0.4, Windows, 64bit, .zip Archive, Part 2/3]  
  
 
|| Now click the link for part 2 '''zip''' file and download it.
 
|| Now click the link for part 2 '''zip''' file and download it.
  
 
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|| Click on [https://orcaforum.kofo.mpg.de/app.php/dlext/?view=detail&df_id=172 ORCA 5.0.][https://orcaforum.kofo.mpg.de/app.php/dlext/?view=detail&df_id=172 4][https://orcaforum.kofo.mpg.de/app.php/dlext/?view=detail&df_id=172 , Windows, 64bit, .zip Archive, Part 3/3]  
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|| Click on  
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[https://orcaforum.kofo.mpg.de/app.php/dlext/?view=detail&df_id=197 ORCA 5.0.4, Windows, 64bit, .zip Archive, Part 3/3]
  
 
|| Similarly click the link for part 3 ''' zip''' file and download it.
 
|| Similarly click the link for part 3 ''' zip''' file and download it.

Revision as of 17:02, 3 August 2023

Title of the script: Installation of orca on Windows OS


Author: Madhuri Ganapathi


Keywords: Orca, Windows 10 OS, zip files, Orca Forum, register, login, run input file, video tutorial.


Visual Cue Narration
Slide Number 1

Title slide

Welcome to this Spoken Tutorial on Installation of ORCA on Windows.
Slide Number 2

Learning Objectives

In this tutorial, we will learn to,
  • Download orca 5.0.4 compressed zip files for Windows OS
  • Extract the compressed files.
  • Run an orca input file to check the installation.


Slide Number 3

System Requirements

This tutorial is recorded using,

Windows 10 OS

Orca version 5.0.4

Notepad version 20H2

Firefox Web browser version 112.0.2


Before you begin, please make sure that you are connected to the internet.

Slide Number 4

Pre-requisites

To follow this tutorial,
  • Learner must be familiar with basic computer and Internet skills.
Slide Number 5

Code Files

  • The input file to check the installation is provided in the code files link.
  • Please download and extract the file.
  • Make a copy and then use it for practising.
Open a web browser and type orca forum in the Google search the web.

https://orcaforum.kofo.mpg.de/app.php/portal


Point to the ORCA Forum page.

Open your web browser and type orca Forum and press Enter.

You can see the first instance as ORCA Forum - Portal.

Click on the link.

ORCA Forum page opens.

Point to Register and Login links on the top right. On the top right side of the page, we have links for Register and Login.
Cursor on the page.

Point to the Register link.

If you are a first time user, you have to register on the ORCA Forum.
Click on the Register link.

Point to ORCA Forum Registration page.

Scroll down the page.

Click the Register link.

ORCA Forum Registration page opens.

Scroll down the page.


Please read the information on the page before clicking the button.

Click on I agree to these terms button.

Point to ORCA Forum – Registration page.

Click on I agree to these terms button.

The Registration page refreshes with the details.

Point to the registration details part.


Point to the Email Address text box.

Point to the message.

Here you have to type your details to register on the ORCA Forum.


Please enter your valid email address in the Email Address text box.

Click on the Submit button. Click the Submit button to complete the registration.
The orca team will send an activation link to the given email address.

You need to click the link sent in the email to get the registration activated.

Point to login. I have already registered on the ORCA Forum so I will login now.
Fill in the details to login.


Click on the Login button.

I will log in using my Username and password.
Point to the page.

Click on the Downloads link on the top left side.

A new page opens.


On the top left side, click the Downloads link.

Point to Downloads – Categories page.


Point to the various versions on the page.

The Downloads – Categories page opens.


The page shows various versions of ORCA.

Click on the 5.0.4 folder link.

Cursor on the page.

Click on the ORCA 5.0.4 folder link.

A new page ORCA 5.0.4 opens.

A new version of orca might be available at the time of your download.

Scroll down the page. Scroll down the page.
Point to the 3 files. On the page, the required files for Windows OS are provided as 3 zip files.

We need to download all 3 parts one at a time.

Click on

ORCA 5.0.4, Windows, 64bit, .zip Archive, Part 1/3

Point to the Details

Point to the file size.

Click on ORCA 5.0.4, part 1 zip file.

The page refreshes.

Here are the details of this file.

The file size is also seen here.

Point to the green Download button.

Click on the Download button.

Click the large green Download button at the bottom-right to start downloading.
Point to the dialog box.


Click the Save button to download the file.

A dialog box opens, which prompts you to save the file.


Click on the Save button to download the file.


In some systems, downloading may start directly without asking to save.

The file takes some time to download due to its large file size.

Point to the downloading process. The file downloads to the Downloads folder for me.

The file may download to the folder as per your system settings.

Point to the downloaded file. Here is my downloaded file.
Cursor on the ORCA Forum Downloads page. Go back to the previous page, where all the files are listed.
Show the downloading files.

Click on

ORCA 5.0.4, Windows, 64bit, .zip Archive, Part 2/3

Now click the link for part 2 zip file and download it.
Click on

ORCA 5.0.4, Windows, 64bit, .zip Archive, Part 3/3

Similarly click the link for part 3 zip file and download it.
In the left panel select Downloads. Open the file manager and go to the Downloads directory.

Notice the three downloaded zip files.

Enlarge the folder orca using Ctrl ++.


Right-click in the Downloads folder.


From the context menu select the New Folder option.

Let us create a new directory and move the zip files to this directory.


To create a new directory, right-click in the Downloads directory.


From the context menu select the New Folder option.

Type the name as orca in the Folder Name text box. Name the folder as orca.
Point to the orca directory.

Press and hold the Ctrl key,

Click on all 3 files to select them.

Let’s move the 3 downloaded zip files to this newly created orca directory.


Press and hold the Ctrl key and click the 3 files to select them.

Drag and drop into orca folder. Drag and drop them into the orca directory.
Point to the zip files. Now we will extract the files one by one.
Right-click on orca part1 zip file.

From the context menu select Extract All option.

Right-click on orca part1 zip file.

From the context menu select Extract All option.

Point to the dialog box.


Click the Extract button.

Extract Compressed Folders dialog box opens.

In the box click on the Extract button at the bottom-right.

Point to the progress bar. Extraction progress is shown.

Wait for the extraction to complete.

Point to orca_5_0_4_win64_msmpi10_part1

folder.

A folder with the same name as the zip file is created.

All the files get extracted to this folder.

Point to orca_5_0_4_win64_msmpi10_part2 folder. In the same manner extract the orca part2 zip file.

Again a folder with the same name as the zip file is created.


All the files are extracted into it.

Point to orca_5_0_4_win64_msmpi10_part3

folder.

Similarly extract the part 3 zip file.
Point to the directories.

Double click to open them.

We have completed the extraction of all the parts.


We now have three directories with the extracted files.

point to orca directory. We have to place all the extracted files in the orca directory.
Ctrl + A to Select.

Ctrl + X to Cut.

Ctrl + V to Paste.

Open the directories one by one.


Select all the files in each of them.

Cut and paste them into the orca directory.

Select and press Delete key on the keyword. You may delete the empty directories.
Select and press Delete key on the keyboard. You may also delete the 3 zip files to save the disk space.
Point to the compiled files in the folder.

Point to the orca file.

All the files must be placed together for the orca program to function.

Here, all the files are already compiled and are in executable format.

All calculations will run using the orca executable file.

Point to the carbonmonoxide folder in the Downloads folder. Now we will run an input file to check the installation of orca.

This file is provided to you in the Code Files link.

Please download and extract it to a path convenient to you.

I have downloaded the file to my Downloads directory.

Point to the Search bar.

Type command prompt.

Let us open the command prompt.

In the Search bar next to the Start icon type command prompt.

Click on it to select command prompt Select Command Prompt from the shown list.

Command Prompt opens.

At the prompt:

type cd Downloads >> press Enter.

At the prompt type cd space Downloads and press Enter.

Our orca directory is in the Downloads directory.

Type orca\orca press Enter. Then type orca\orca and press Enter.
Point to the message. A message appears.

This program requires the name of a parameter file as argument

For example ORCA TEST.INP

orca\orca carbonmonoxide\carbonmonoxide.inp The input file is saved in my Downloads directory.

Now type orca\orca space carbonmonoxide\carbonmonoxide.inp and press Enter.


Users have to type the commands as per their folder structure.

Show the processing.

Point to the final output.

Observe that, the input file is processed in the orca environment.

The output is generated with ORCA terminated normally.

Open and show the output files in the directory. The generated output files are saved in the same directory as the input file.


This confirms the successful installation of orca.

Only Narration. With this, we come to the end of this tutorial.

Let us summarise.

Slide Number 7

Summary

In this tutorial, we have learnt to,
  • Download orca 5.0.4 compressed zip files for Windows OS
  • Extract the compressed files.
  • Run an orca input file to check the installation
Slide Number 8

Assignment

https://sites.google.com/site/orcainputlibrary/home

As an assignment, users can

Go through ORCA Input Library and check the updates for input files.

Check the ORCA Forum for queries.

Slide Number 9

Spoken Tutorial Project

The video at the following link summarises the Spoken Tutorial Project.

Please download and watch it.

Slide Number 10

Spoken Tutorial workshops

We conduct workshops using spoken tutorials and give certificates.


For more details, please write to us.

Slide Number 11

Forum for questions

  • Do you have questions in THIS Spoken Tutorial?
  • Please visit this site.
  • Choose the minute and second where you have the question.
  • Explain your question briefly.
  • The spoken tutorial project will ensure an answer.

You will have to register on this website to ask questions.

Slide Number 13

Acknowledgement

The Spoken Tutorial project was established by the Ministry of Education (MoE), Govt. Of India
Only Narration. This is Madhuri Ganapathi from IIT, Bombay signing off.


Contributors and Content Editors

Madhurig, Snehalathak

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