Subject: density matrix to MO coefficients

From: Thomas Exner <[email-masked]>
Date: Mon, 10 Jun 2002 11:46:21 -0600

Dear CCLers,

I would like to ask, if somebody is aware of a method to get MO
coefficients out of a given electron density matrix, i.e. an algorithm
to express the density matrix as CCt where C is the matrix of MO
coefficients for a given basis set (Ct is the transposed matrix of C).
Any help is highly appreciated. 

Thank you and best wishes,
Thomas

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Dr. Thomas Exner
Department of Physical Chemistry
Physical Chemistry I 
University of Technology Darmstadt (TUD)
Petersenstr. 20                             	  Auf der Marienhoehe 5
64287 Darmstadt					  64297 Darmstadt
Germany						  Germany

phone:  +49-6151-16 2398			  +49-6151-537165
fax:    +49-6151-16 4298
e-mail: [email-masked]		  [email-masked]
WWW:    http://www.pc.chemie.tu-darmstadt.de/staff/exner/

Computational, Theoretical & Mathematical Chemistry
Department of Chemistry 
University of Saskatchewan
110 Science Place                                 431 Edmund Park
Saskatoon, SK, S7N 5C9                            Saskatoon, SK, S7H 0Z4
Canada                                            Canada

phone:  +1-306-966-5357			          +1-306-382-5397
fax:    +1-306-966-4730

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