Subject: W:Help to obtain orbital diagram using CACAO

From: "Raji, , Stephen" <raji<<at>>chem.iitb.ac.in>
Date: Sat, 23 Apr 2005 07:20:37 -0400

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
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