Subject: Re: CCL:W:Help to obtain orbital diagram using CACAO

From: "Tamas E. Gunda" <tgunda=at=puma.unideb.hu>
Date: Sat, 23 Apr 2005 18:35:00 +0100

The molecule contains less hydrogens than necessary. Is it surely correct?

Dr. Tamas E. Gunda
Dept. of Pharmaceutical Chemistry
University of Debrecen
POBox 36
H-4010 Debrecen, Hungary

tgunda (AT) puma.unideb.hu

----- Original Message ----- 
From: "Raji, , Stephen" <raji=at=chem.iitb.ac.in>
To: <chemistry=at=ccl.net>
Sent: Saturday, April 23, 2005 12:20 PM
Subject: CCL:W:Help to obtain orbital diagram using CACAO

> Hi All,
> 
>      We are using G98 and CACAO softwares for our theoretical studies. But we are unable to get orbital diagram from CACAO as mentioned in its manual. Can anybody help us to get the proper diagram. I am including one sample input,
> 
> TITL SJ-1-1
> PAR 0 d
> KEYW EL WF RO NC HM 
> CELL                                                                                  
> ATOM   N  0.636435, -0.00061, -0.568066
> ATOM   O  1.405423, -0.000782, 1.593398
> ATOM   O  3.183605, -0.000164, -1.383972
> ATOM   C  -1.452972, -1.190218 , -0.082338
> ATOM   C  -2.802214, -1.207024 , 0.239365
> ATOM   C  -3.475148, 0.00134, 0.401081
> ATOM   C  -2.801026, 1.209144, 0.239581
> ATOM   C  -1.4519, 1.190967, -0.082154
> ATOM   C  -0.745107, -0.000011, -0.248471
> ATOM   C  1.603921, -0.000763, 0.384763
> ATOM   C  3.031493, -0.000634, -0.173257
> ATOM   C  4.15263, -0.000774, 0.823333
> ATOM   H  -3.312084, -2.13938, 0.361889
> ATOM   H  -3.309924, 2.141913, 0.362467
> ATOM   H  4.07862, -0.869045, 1.465203
> ATOM   H  -4.516165, 0.001826, 0.651985
> END 
> 
>    Hoping help from kind hearts.
> Thanks in advance.
> 
> *************************************************
> Raji Stephen
> JRF, Dept. of Chemistry
> IIT Bombay, India
> http://www.chem.iitb.ac.in/~pghosh/RS.htm
> *************************************************
>