9/14/2023 0 Comments Zmatrix windows 10This job requests a geometry optimization. The following input file illustrates the use of Link 0 commands and an additional input section: %Chk=heavy Molecule specifications are discussed in more detail later in this chapter. The charge and spin multiplicity line is followed by lines describing the location of each atom in the molecule this example uses Cartesian coordinates to do so. The molecule specification section begins with a line giving the charge and spin multiplicity for the molecule: 0 charge (neutral molecule) and spin multiplicity 1 (singlet) in this case. In this job, the route and title sections each consist of a single line. Here is an example of such a file, which requests a single point energy calculation on water: Many Gaussian 16 jobs will include only the second, third, and fourth sections. Optional additional sections: Additional input needed for specific job types (usually blank line-terminated).Full information is available in Molecule Specifications. Molecule specification: Specify molecular system to be studied (blank line-terminated).The following characters should be avoided in the title section: # ! – _ \ control characters (especially Ctrl-G) The title section cannot exceed five lines and must be followed by a terminating blank line. Typically, this section might contain the compound name, its symmetry, the electronic state, and any other relevant information. It appears in the output for purposes of identification and description. This section is required in the input, but is not interpreted in any way by the Gaussian 16 program. ![]() Title section: Brief description of the calculation (blank line-terminated). ![]() See Model Chemistries and Job Types for information about Gaussian 16 capabilities.
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