From chemistry-request@ccl.net Sun Jun 26 03:57:48 2005
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Date: Sun, 26 Jun 2005 15:55:50 +0800
From: "Ding Xunlei" <dxl |a| ustc.edu.cn>
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To: "cheMISTRY" <cheMISTRY |a| ccl.net>,
        "chemistry-request" <chemistry-request |a| ccl.net>,
        "help" <help |a| gaussian.com>
Subject: Multiconfiguration calculation in Gaussian03
Organization: University of Science and Technology of China
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Dear Sir/Madam#:

I want to do some Multiconfiguration calculations using G03.
I want to know whether CISD, QCISD(T), CCSD(T) are multiconfiguration calculations?
Is QCISD based on CISD? 
Is the precision of these method as below: 
CISD<QCISD<QCISD(T)<QCISD(T,E4T)~QCISD(TQ)   ?


    Thank you for your help!

Yours sincerely, 				
Ding Xunlei
2005-06-26
______________________________________________




From chemistry-request@ccl.net Sun Jun 26 11:35:42 2005
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Subject: RE: Multiconfiguration calculation in Gaussian03
Date: Sun, 26 Jun 2005 17:35:35 +0200
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Thread-Topic: Multiconfiguration calculation in Gaussian03
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From: "Ojwang, J.G.O." <j.g.o.ojwang(at)tue.nl>
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Dear Ding Xunlei,

Kindly check on the book
"Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory
by Attila Szabo, Neil S. Ostlund - 1996"

It will partly answer  the questions you've posed about multiconfiguration interactions, and then you can relate them to Gaussian03.

Best Regards,
Ojwang JGO

-----Original Message-----
From:	Computational Chemistry List on behalf of Ding Xunlei
Sent:	Sun 6/26/2005 9:55 AM
To:	cheMISTRY; chemistry-request; help
Cc:	
Subject:	CCL:Multiconfiguration calculation in Gaussian03
Dear Sir/Madam#:

I want to do some Multiconfiguration calculations using G03.
I want to know whether CISD, QCISD(T), CCSD(T) are multiconfiguration calculations?
Is QCISD based on CISD? 
Is the precision of these method as below: 
CISD<QCISD<QCISD(T)<QCISD(T,E4T)~QCISD(TQ)   ?


    Thank you for your help!

Yours sincerely, 				
Ding Xunlei
2005-06-26
______________________________________________




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