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.

 

Copyright      Terms of Use      Privacy Policy
Search:
Home
About
News
Sitemap
Contact
Why ADF?
Brochure
Demos
Trial Version
How to buy
Downloads
FAQ
Newsletters
Documentation
Community