The Infona portal uses cookies, i.e. strings of text saved by a browser on the user's device. The portal can access those files and use them to remember the user's data, such as their chosen settings (screen view, interface language, etc.), or their login data. By using the Infona portal the user accepts automatic saving and using this information for portal operation purposes. More information on the subject can be found in the Privacy Policy and Terms of Service. By closing this window the user confirms that they have read the information on cookie usage, and they accept the privacy policy and the way cookies are used by the portal. You can change the cookie settings in your browser.
Compact auxiliary basis sets matched to the standard aug-cc-pVnZ and aug-cc-pV(n+d)Z orbital basis sets have been developed for use as resolution-of-the-identity (RI) sets in explicitly correlated F12 calculations. The resulting RI errors from using these sets have been benchmarked in calculations of atomization energies and electron affinities for a number of representative small molecules. These...
We present the results of correlated calculations on a variety of small carbon rings. Equilibrium structures and vibrational frequencies are calculated and transition states connecting symmetry-equivalent minima are considered in detail. We show that neither single-reference coupled-cluster nor multiconfigurational self-consistent field methods (even after perturbational inclusion of dynamical correlation...
Set the date range to filter the displayed results. You can set a starting date, ending date or both. You can enter the dates manually or choose them from the calendar.