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	<title>Comments on: Basic FAQ of Gaussian</title>
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	<link>http://superbeton.wordpress.com/2007/06/13/basic-faq-of-gaussian/</link>
	<description>Super Beton Wisdom</description>
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		<title>By: snoze</title>
		<link>http://superbeton.wordpress.com/2007/06/13/basic-faq-of-gaussian/#comment-588</link>
		<dc:creator>snoze</dc:creator>
		<pubDate>Sun, 30 Mar 2008 21:52:10 +0000</pubDate>
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		<description>Dear Sir,
 How can I use different basis set for different atoms in same molecule. In doing so, do i need to fix the second set when optimizing the first and vice versa.
thanks you</description>
		<content:encoded><![CDATA[<p>Dear Sir,<br />
 How can I use different basis set for different atoms in same molecule. In doing so, do i need to fix the second set when optimizing the first and vice versa.<br />
thanks you</p>
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	<item>
		<title>By: snoze</title>
		<link>http://superbeton.wordpress.com/2007/06/13/basic-faq-of-gaussian/#comment-587</link>
		<dc:creator>snoze</dc:creator>
		<pubDate>Sun, 30 Mar 2008 21:39:21 +0000</pubDate>
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		<description>Hi, I am trying to setup a Gaussian calculation. In my calculation I want to split the atoms in two layers. I want to treat inner layer with different basis set and outer layer with different basis set. Do I need to fix the outer atoms when optimizing the inner atoms and vice versa.
Thanks you very much for your time and help.</description>
		<content:encoded><![CDATA[<p>Hi, I am trying to setup a Gaussian calculation. In my calculation I want to split the atoms in two layers. I want to treat inner layer with different basis set and outer layer with different basis set. Do I need to fix the outer atoms when optimizing the inner atoms and vice versa.<br />
Thanks you very much for your time and help.</p>
]]></content:encoded>
	</item>
	<item>
		<title>By: benjamin</title>
		<link>http://superbeton.wordpress.com/2007/06/13/basic-faq-of-gaussian/#comment-275</link>
		<dc:creator>benjamin</dc:creator>
		<pubDate>Sat, 22 Sep 2007 07:16:40 +0000</pubDate>
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		<description>Thank you, I am novice in gaussian and it served me a lot your help</description>
		<content:encoded><![CDATA[<p>Thank you, I am novice in gaussian and it served me a lot your help</p>
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	<item>
		<title>By: superbeton</title>
		<link>http://superbeton.wordpress.com/2007/06/13/basic-faq-of-gaussian/#comment-6</link>
		<dc:creator>superbeton</dc:creator>
		<pubDate>Tue, 26 Jun 2007 22:57:34 +0000</pubDate>
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		<description>Dear: Prof. Debashis B.

Thank you. I will try to answer your question but if you feet that it is not clear, you can ask me again.
From your question, it looks that you want to do &#039;partial&#039; optimization of the distance between Li and graphite only.
In Gaussian, there is a possibility to do partial optimization by some ways. The first, probably you already know it by fixing specific variable and put F (Frezze) next after you difine the variable. It is burdening for large molecule geometry, such as your case.
Another way is by separating the constants and variable in your input section. You can do it by make a blank line or a line containing a space in the first column and put the string Constants:
For example for water, I want to keep the angel of H-O-H, but i want to optimize the H-O distance:

# HF/6-31G(d) Opt Test

Partial optimization for water

0 1
O
H1 O R
H2 O R H1 A
   Variables:
R 1.0
   Constants:
A 105.4

I don&#039;t know whether it works in cartesian input coordinat or not, caused usually I work on Z-matrix. And for your case, probably you can have R as the distance between Li-graphite and/or dihedral angel of Li to the graphite (depend on what you want and your geometry).
For others, you can put under the &#039;constants&#039;.
Oke, I hope this answer is what you want. Or if not, please let me know it.

Thnak you</description>
		<content:encoded><![CDATA[<p>Dear: Prof. Debashis B.</p>
<p>Thank you. I will try to answer your question but if you feet that it is not clear, you can ask me again.<br />
From your question, it looks that you want to do &#8216;partial&#8217; optimization of the distance between Li and graphite only.<br />
In Gaussian, there is a possibility to do partial optimization by some ways. The first, probably you already know it by fixing specific variable and put F (Frezze) next after you difine the variable. It is burdening for large molecule geometry, such as your case.<br />
Another way is by separating the constants and variable in your input section. You can do it by make a blank line or a line containing a space in the first column and put the string Constants:<br />
For example for water, I want to keep the angel of H-O-H, but i want to optimize the H-O distance:</p>
<p># HF/6-31G(d) Opt Test</p>
<p>Partial optimization for water</p>
<p>0 1<br />
O<br />
H1 O R<br />
H2 O R H1 A<br />
   Variables:<br />
R 1.0<br />
   Constants:<br />
A 105.4</p>
<p>I don&#8217;t know whether it works in cartesian input coordinat or not, caused usually I work on Z-matrix. And for your case, probably you can have R as the distance between Li-graphite and/or dihedral angel of Li to the graphite (depend on what you want and your geometry).<br />
For others, you can put under the &#8216;constants&#8217;.<br />
Oke, I hope this answer is what you want. Or if not, please let me know it.</p>
<p>Thnak you</p>
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	<item>
		<title>By: Prof. Debashis Bandyopadhyay</title>
		<link>http://superbeton.wordpress.com/2007/06/13/basic-faq-of-gaussian/#comment-5</link>
		<dc:creator>Prof. Debashis Bandyopadhyay</dc:creator>
		<pubDate>Tue, 26 Jun 2007 09:08:36 +0000</pubDate>
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		<description>I am trying to optimized a structure which is basically connection between two parallel graphite planes through two Li atoms. I do not want to change any internal coordinates of the graphite structures, but I can varry the coordinates of Li atoms keeping them in the layers of twi graphite planes. I do not know how to fixed the internal parameters of the graphie planes. 
Looking forward for your help.
Thnaks,
Debashis</description>
		<content:encoded><![CDATA[<p>I am trying to optimized a structure which is basically connection between two parallel graphite planes through two Li atoms. I do not want to change any internal coordinates of the graphite structures, but I can varry the coordinates of Li atoms keeping them in the layers of twi graphite planes. I do not know how to fixed the internal parameters of the graphie planes.<br />
Looking forward for your help.<br />
Thnaks,<br />
Debashis</p>
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