Status Line

The status line below the band list is activated after starting the calculation. It shows the iteration time and the residual RMS error of the fit. The smaller the value of the error the smaller the deviation between measured and calculated curve. 

Sometimes an additional message Bad Fitting Model is displayed in the status line. This message is displayed if the program was not able to fit one or more bands. These peaks are found at the left or right ends of the frequency range and usually have very small intensities. These bands need to be deleted before the calculation is continued. To delete a band, click on its band number (left row) to select the band and press Delete on the keyboard. 

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The dipole moment for a calculation is reported and is contained in the log file if logging is turn ed on. It is also reported on the status line if you Display DipoleMoment on iheDisplay menu. Other expectation values besides the dipole moment (for example, qna-dnipole moment ) could he reported with a wave function but the set reported with this release of HyperChem is limited to on ly a few. Below we discuss the properties or oth er ch aracteri/ation s of the calculated wave function that can he interactively visnali/ed. 

You can use the semi-empirical and ab initio Orbitals dialog box in HyperChem to request a contour plot of any molecular orbital. When requested, the orbital is contoured for a plane that is parallel to the screen and which is specified by a subset selection and a plane offset, as described above. The index of the orbital and its orbital energy (in electron volts, eV) appears in the status line. 

For a quantum mechanical calculation, the single point calculation leads to a wave function for the molecular system and considerably more information than just the energy and gradient are available. In principle, any expectation value might be computed. You can get plots of the individual orbitals, the total (or spin) electron density and the electrostatic field around the molecule. You can see the orbital energies in the status line when you plot an orbital. Finally, the log file contains additional information including the dipole moment of the molecule. The level of detail may be controlled by the PrintLevel entry in the chem.ini file. 

Note If the Select option is activated and you are working in the Molecules editor, none of the drawing options will function, even if the status line shows that one of them is activated. Similarly, working on the Processing screen, it will not be possible to move the synthesis tree nor change the active molecule. The option "Select" must be disactivated before performing any of these activities. 

We define a drug-induced shift upward or downward without a change in slope of the disease status line as the offset pattern. The effect of the drug, EoFF/ can be thought of as modifying the baseline parameter So as shown in Equation 20.3 ... 

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