project - Homework problems using Spartan08 Due Dec. 3 You...

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Homework problems using Spartan08 Due Dec. 3 You may work in groups but at least one of the first two problems must be found in your directory and have a different clock time from other people’s, for full credit. Up to 1/2 credit will be given for the first two if this is not fulfilled. Since this is across Thanksgiving, we are giving two extra days to work it. I am usually available in my office 318 Noyes for help. The third problem is easy but time consuming . .. don’t wait till the last minute. These homework problems use the spartan08 program on the Macintosh machines in the Viz Lab (first floor Noyes Lab, near SE door). You should have obtained a login name and password at the third hour exam. You get into the room using those two things (enter name, then the Tab key, then password, into the keyboard in the hall.).Remember file names are case sensitive (thus spartan08 with a small “s”). You log onto the machines (they are all equal) in the usual way. You will need to copy some files into your directory. To do so, start up a Finder window. Then from its File menu start up a second Finder window. In that one, change the directory to MacintoshHD, people, ch442ata, SpartanHWFiles. There will be several files there. Drag and drop each one into your own Finder window. To start spartan08 you need to open up Applications, and click on the green Spartan icon. When you are finished quit Spartan. We give rather complete directions for doing the problems, but you should soon see how things work. Manipulation of molecules is with the mouse (both buttons) and ctrl, shift, alt, and “Windows” keys (assuming that the Windows keyboards remain in use). It is somewhat odd in action. Right mouse button with shift key is “rescale” and with ctrl key “move” while left button is rotate. The following instructions have been carefully checked only on Linux. If there are problems using the Macs a new copy of this file with corrections will be posted. Be sure to log off of the system when done. Potential curves of Hydrogen Fluoride Here are step by step instructions for generating the data for two potential curves for HF, one using Hartree Fock with a 6-31G* basis set and one using the same basis set and a correlation method called “OD” which means “orbitally optimized doubles”. The “orbitally optimized” means that the H-F (Hartree-Fock as opposed to HF, hydrogen fluoride) wavefunctions are “corrected” by taking linear combination so that all single excitation excited state determinants are exactly orthogonal to the ground state wavefunction before doing all double excitations. This is good for long stretched bonds and transition states. We shall also calculate the dipole moment curve for the molecule, using OD. We are using OD mainly because it is the only “better than H-F” method that Spartan08 gives dipole moments for. The energy of a free H atom, using the 6-31G* basis set is -.4982329 Hartrees, and of course
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This note was uploaded on 09/22/2011 for the course CHEM 222 taught by Professor Linda during the Spring '11 term at Edmonds Community College.

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project - Homework problems using Spartan08 Due Dec. 3 You...

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