From noertema@theochem.tu-muenchen.de Thu May 21 12:34:41 1998 Received: from theo1.theochem.tu-muenchen.de (theo2.theochem.tu-muenchen.de [129.187.191.1]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id MAA03835 Thu, 21 May 1998 12:34:40 -0400 (EDT) Received: (from noertema@localhost) by theo1.theochem.tu-muenchen.de (950413.SGI.8.6.12/950213.SGI.AUTOCF) id SAA22261; Thu, 21 May 1998 18:34:19 +0200 Date: Thu, 21 May 1998 18:34:19 +0200 Message-Id: <199805211634.SAA22261@theo1.theochem.tu-muenchen.de> From: Folke Noertemann To: chemistry@www.ccl.net Subject: Internal to Cartesians Dear CCL'lers, I need to find out a reference where the transformation from internal coordinates to cartesians is discussed in some detail. I know how the transformation works: x_new(k) = x_new(k-1) + (B_inv)**T(k-1)*(q_new-q_old) with B_inv = M * B**T * (B * M * B**T )**(-1) This is not my problem. What I am interested in are the porperties of the inverse B-Matrix with respect to the above transformation, as e.g. the translational invariance of the center of mass, if the mass-matrix is used as a metric M or the translational invariance of the geometric center if M is a unit matrix. Any hint is welcome! Thank you very much in advance, Folke Folke Noertemann Lehrstuhl f. Theoret. Chemie TU Muenchen noertema@theochem.tu-muenchen.de