W:Help to obtain orbital diagram using CACAO
- From: "Raji, , Stephen"
<raji<<at>>chem.iitb.ac.in>
- Subject: W:Help to obtain orbital diagram using CACAO
- 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.
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Raji Stephen
JRF, Dept. of Chemistry
IIT Bombay, India
http://www.chem.iitb.ac.in/~pghosh/RS.htm
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