CCL: Manual Work out

Thank you for posting this, Jun.  

 

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Billy Wayne McCann      

Acevedo Research

Auburn University, Alabama

Office # = 334-844-6948

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From: owner-chemistry+bwm0005==auburn.edu -A_T- ccl.net [mailto:owner-chemistry+bwm0005==auburn.edu -A_T- ccl.net] On Behalf Of Jun Zhang coolrainbow^-^yahoo.cn
Sent: Thursday, November 03, 2011 7:26 PM
To: Billy McCann
Subject: CCL: Manual Work out

 

Hello Sanjay:

 

Here is a tutorial by me. It is a quiet detailed material on "hand working" quantum chemical computation of H2, including RHF, CI, MP2, DFT, CC, TDHF

and geometry optimization in minimal basis set. Moreover, a Fortran code is available with it. I hope it can help you.

 

 

Content:

 

1 Model Description 3
2 Molecular Integral Computation 4
3 Single Conguration RHF Computation 6
3.1 Practical RHF Computation . . . . . . . . . . . . . . . . . . . . . 6
3.2 Electronic States . . . . . . . . . . . . . . . . . . . . . . . . . . . 8
3.3 Molecular Orbitals . . . . . . . . . . . . . . . . . . . . . . . . . . 8
3.4 Electron Density . . . . . . . . . . . . . . . . . . . . . . . . . . . 10
3.5 Component Analysis of Wave Function . . . . . . . . . . . . . . . 10
3.6 The Dissociation Limit of RHF Wave Function . . . . . . . . . . 11
3.7 The Stability of RHF . . . . . . . . . . . . . . . . . . . . . . . . . 13
4 CI Computation: Naive Approach 15
4.1 Practical Computation . . . . . . . . . . . . . . . . . . . . . . . . 15
4.2 Dissociation Limit . . . . . . . . . . . . . . . . . . . . . . . . . . 17
4.3 Component Analysis . . . . . . . . . . . . . . . . . . . . . . . . . 18
4.4 Correlation Eects . . . . . . . . . . . . . . . . . . . . . . . . . . 18
4.5 Population Analysis . . . . . . . . . . . . . . . . . . . . . . . . . 19
5 Adiabatic States and Noncrossing Principle 20
6 CI Computation: GUGA Approach 21
6.1 Shavitt Graph . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 21

6.2 Davidson Diagonization . . . . . . . . . . . . . . . . . . . . . . . 22
7 Perturbation Method: MP2 23
7.1 Perturbation Expansion of Accurate Energy . . . . . . . . . . . . 23
7.2 Convergency . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 24
8 Coupled Cluster Computation 25
8.1 Practical Computation . . . . . . . . . . . . . . . . . . . . . . . . 25
8.2 Connection between FCI and CC . . . . . . . . . . . . . . . . . . 25
9 Optimization and Frequency Analysis of PES 26
9.1 RHF PES Analysis . . . . . . . . . . . . . . . . . . . . . . . . . . 26
9.2 General PES Analysis . . . . . . . . . . . . . . . . . . . . . . . . 26
10 Ground State DFT Computation 28
11 Time-dependent DFT computation 29
11.1 Practical Computation . . . . . . . . . . . . . . . . . . . . . . . . 29
11.2 Comparing With Direct SCF . . . . . . . . . . . . . . . . . . . . 31
12 GAMESS and H2MODEL \Manual" 31
12.1 Checking by GAMESS . . . . . . . . . . . . . . . . . . . . . . . . 31
12.2 H2MODEL \Manual" . . . . . . . . . . . . . . . . . . . . . . . . 32

 

 

 

----------------------------------------------------------------
Jun Zhang (coolrainbow~~yahoo.cn)
Computational Chemistry Group
No.94, Weijinlu
Nankai University
Tianjin, China

åääï Sanjay Bharathwaj computationalchemist{:}gmail.com <owner-chemistry~~ccl.net>
æääï "Zhang, Jun " <coolrainbow~~yahoo.cn>
åéææï 2011å11æ4æ, ææä, äå 5:15
äé: CCL: Manual Work out

Dear Folks,

 

I am very new to computational chemistry,

and i am interested to know, how the programme works.

 

For example, consider a simple H2 molecule.

 

I wish to work this geometry optimization

in a blackboard and compare my

result with the computer obtained results.

 

In this regard, i wanted to ask you if any one of you

have done this as a tutorial, and so, would you mind

sharing it with me please.

 

Best regards,

Sanjay

 

 


 

--
Regards,
Dr. Sanjay Bharathwaj Kumar,
Dharmendra Institute of Technology,
India.