From lutz@ricx.royal-institution.ac.uk Wed Mar 15 13:14:57 1995 Received: from sun2.nsfnet-relay.ac.uk for lutz@ricx.royal-institution.ac.uk by www.ccl.net (8.6.10/930601.1506) id MAA01008; Wed, 15 Mar 1995 12:24:30 -0500 Via: uk.ac.royal-institution.ricx; Wed, 15 Mar 1995 15:49:55 +0000 From: Lutz Ackermann Date: Wed, 15 Mar 95 15:46:32 GMT Message-Id: <11212.9503151546@ricx.ri.ac.uk> To: chemistry@ccl.net Subject: CADPAC command LATTICE? Hello Netters, I have started to use CADPAC (vers 5.2) only recently. I want to simulate an ionic latice using the LATTICE command, but is does not seem to work properly. Well, I am sure, it's just one of those little mistakes of a beginner, but I just don't find it. For example, if I calculate a hydrogen atom + 2 positiv pointcharges, I do NOT gat ANY deformation of the charge! What did I do wrong? Here is the input: ********** MULTIPLICITY 2 BASIS DZP ATOMS H 1 0. 0. 0. END LATTICE 0. 0. +1. +1 0. 0. -1. +1 END UHF START PROPERTY START FINISH ********** on output: Mulliken Spin Densities Basis Function Populations 1 H s 0.35615 2 H s 0.64385 3 H x 0.00000 it is identical to the poulation 4 H y 0.00000 WITHOUT the extra charces! 5 H z 0.00000 ********** Has anyone got an idea, what's happening? L. Ackermann PS: once again my question from a week ago: is the CADPAC manual somewhere on the internet? <^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^> < Dr. Lutz Ackermann > < Davy-Faraday Research Laboratory > < The Royal Institution of Great Britain > < 21 Albemarle Street > < London W1X 4BS > < UK > < > < e-mail: lutz@ricx.ri.ac.uk > vvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvv