![]() ![]() For example, if the geometry specification for butabe is saved in the file butane.dat, type nedit butane.dat ) and insert the following block of lines just before the structure definition.īutane in anti conformation, PM3 geometry optimization for learning semiempirical methods. Open the input file that contains the molecular geometry either in the XYZ format or in the Z-Matrix format in a text editor. You can use MOLDEN to build and save Gaussian Z-matrixes. One valuable resource is their on-line technical documentation. ![]() Gaussian is one of the most commonly used computational chemistry programs and it is important that you learn well how to use it. You will be using a computational chemistry program Gaussian03 to perform the semiempirical calculations. You can exit the ftp program by typing bye. Similarly, if the calculation has produced the output file butanbe.out, you can transfer it to the SGI machine using the FTP command put butane. ![]() For example, if you have created an input file named butane.dat on the SGI machine, you can transfer this file to the workstation by typing get butane after opening the ftp connection from the workstation. The commands get and put transfer files between computers. After opening the FTP connection, navigate to your directory on the SGI file server by typing cd PERM where PERM is your perm number and hit enter. You can access your files from the workstation by opening an ftp connection to the SGI file server (the address will be given in the class). You can transfer files between computers using File Transfer Protocol, or FTP. In other times, you may need to transfer files back and forth between the workstation and the SGI machine you are sitting at. In many cases you can create the input file on the remote workstation using a molecular editor such as MOLDEN and a text editor such as nedit. You will be performing calculations on a remote workstation. Tutorial on Semiempirical Methods Connecting to a Remote Workstation Semiempirical Computational Chemistry: Tutorial and Assignments ![]()
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