From owner-chemistry@ccl.net Mon Feb 18 02:03:00 2013 From: "Bijan Mondal mondal.bijan[*]gmail.com" To: CCL Subject: CCL: problem with NLMO-NBO calculations. Message-Id: <-48256-130218011900-14574-7jq+J5JjBhj9qQY+IcucEw-,-server.ccl.net> X-Original-From: Bijan Mondal Content-Type: multipart/alternative; boundary=e89a8ff2566e179a8204d5f9b379 Date: Mon, 18 Feb 2013 11:48:55 +0530 MIME-Version: 1.0 Sent to CCL by: Bijan Mondal [mondal.bijan||gmail.com] --e89a8ff2566e179a8204d5f9b379 Content-Type: text/plain; charset=ISO-8859-1 Dear Users, I want to calculate bond multiplicity of the compound of my interest. I incorporated pop=NBOread in the route section and putted the following lines after mentioning the basis set. $nbo bndidx nlmo $end I used BP86/def2-SVP basis set. My system contains Ru, C, B, H, O elements and I applied effective core potential on Ru atom with the keyword guess =read. But I am unable to see the result and my calculations ended up with the following lines. NATURAL LOCALIZED MOLECULAR ORBITAL (NLMO) ANALYSIS: Highest occupied NBOs are not at the beginning of the NBO list; The NLMO program is not currently set up to handle this. Could you please tell me what is the problem and how to solve it? Thank you very much. With best regards, Bijan -- *"There are no such electron-deficient compounds,* * **only theory-deficient chemists." --* R.E. Rundle Bijan Mondal Research Scholar Mob: 7667156593 Department of Chemistry I.I.T Madras Chennai --e89a8ff2566e179a8204d5f9b379 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear Users= ,

I want to calculate bond multiplicity of the compound of my intere= st.
I incorporated pop=3DNBOread in the route=20 section and putted the following lines after mentioning the basis set.
$nbo bndidx nlmo $end
I used BP86/def2-SVP basis set. My system contains= Ru, C, B, H, O elements and I applied effective core potential on Ru atom<= font> with the keyword guess=3Dread.

But I am un= able to see the result and my calculations ended up with the following line= s.

=A0NATURAL LOCALIZED MOLECULAR ORBITAL (NLMO) ANALYSIS:

=A0Highe= st occupied NBOs are not at the beginning of the NBO list;
=A0The NLMO p= rogram is not currently set up to handle this.

Could you please tell= me what is the problem and how to solve it?

Thank you very much.
With best regards,
Bijan

--
"= ;There are no such electron-deficient compounds,<= /font>
=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0 =A0only theory-deficient c= hemists." -- R.E. Rundle
<= font color=3D"#000099"> =A0
Bijan Mondal
Resea= rch Scholar
Mob: 7667156593
Department of Chemistry
I.I.T Madra= s
Chennai
--e89a8ff2566e179a8204d5f9b379-- From owner-chemistry@ccl.net Mon Feb 18 08:16:01 2013 From: "Bijan Mondal mondal.bijan a gmail.com" To: CCL Subject: CCL:G: EDA-ELF calculations. Message-Id: <-48257-130218011718-14464-vfgBFYMtKZa1tbBrWP/VKw{}server.ccl.net> X-Original-From: Bijan Mondal Content-Type: multipart/alternative; boundary=f46d044481b5fefe7804d5f9ac5b Date: Mon, 18 Feb 2013 11:47:12 +0530 MIME-Version: 1.0 Sent to CCL by: Bijan Mondal [mondal.bijan . gmail.com] --f46d044481b5fefe7804d5f9ac5b Content-Type: text/plain; charset=ISO-8859-1 Dear Users, I need couple of suggestions regarding my DFT calculations as I am very new in this area. 1. How can I calculate bond order/multiplicity of any compound? How can I extract the DATA from my output file. 2. What is the EDA analysis and how does it helps us? How to set an EDA calculations and which portion of my output I have to look at? 3. How to do ELF calculations and how to visualize them? I have access to Gaussian09 only. Could you please help me by answering my quarries. I appreciate your help. Thank you in advance. With best regards, Bijan -- *"There are no such electron-deficient compounds,* * **only theory-deficient chemists." --* R.E. Rundle Bijan Mondal Research Scholar Mob: 7667156593 Department of Chemistry I.I.T Madras Chennai --f46d044481b5fefe7804d5f9ac5b Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear Users,

=A0= =A0 I need couple of suggestions=20 regarding my DFT calculations as I am very new in this area.

1. How can I calculate bond order/multiplicity of any compound? How can= I extract the DATA from my output file.
2. What is the EDA analysis and how does it helps us? How to set an EDA=20 calculations and which portion of my output I have to look at?
3. How to do ELF calculations and how to visualize them?

I have access to Gaussian09 only.

Could you please help me by answering my quarries.=A0 I appreciate your help.
Thank you in advance.
With best regards,
Bijan


--
"There are no such electron-deficient compou= nds,
=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0 =A0only theory-deficient c= hemists." -- R.E. Rundle
<= font color=3D"#000099"> =A0
Bijan Mondal
Resea= rch Scholar
Mob: 7667156593
Department of Chemistry
I.I.T Madra= s
Chennai
--f46d044481b5fefe7804d5f9ac5b--