TAPE13¶
TAPE13 is the checkpoint file for restarts after a crash. It is a concise version of TAPE21, containing only the data the program uses for restarting the calculation. See the restart keyword.
Like TAPE21, TAPE13 is a binary, keyword driven KF file. You can manipulate it with the KF utilities, to get a print-out of its ‘table of contents’, or a complete ASCII dump of its full contents.
The calculation that produces TAPE13 determines which section are written on it. The following sections may occur (and if they occur, the listed variables are stored in them). The actual values of the variables should be identical to the corresponding variables on TAPE21. Also they should have the same names and be located in the same sections. In some cases, TAPE13 contains the complete corresponding section of TAPE21.
Section Fit
coef_SCF- SCF fit coefficients. Total number of them is nprimf, the number of primitive fit functions (counting all Cartesian spherical polynomials: 3 for a p-set, 6 for a d-set, and so on). If the calculation is spin-unrestricted, each spin has its own set of fit coefficients: first all coefficients of spin-A, then those of spin-B
coef_FreqCenter- Only in a Frequencies calculation: the fit coefficients that correspond to the equilibrium geometry. The variable coef_SCF corresponds always to the current geometry, or the previous one if the geometry has just been changed and the new SCF has yet to start.