The role of databases in support of computational chemistry calculations

TLDR

Availability of detailed information on applications and theoretical models can help novice users achieve desired accuracy and use computational resources more efficiently, while also aiding experts exploring new research areas. The paper discusses how electronic structure databases can help quantum chemistry users select better model parameters, drawing on experience with the Computational Chemistry Input Assistant prototype. The authors argue that such assistance should be delivered while users are actively preparing calculations. © 1996 by John Wiley & Sons, Inc.

Abstract

A role for electronic structure databases in assisting users of quantum chemistry applications select better model parameters is discussed in light of experiences gained from a software prototype known as the Computational Chemistry Input Assistant (CCIA). It is argued that the ready availability of information pertaining to the applications and theoretical models can substantially increase the likelihood of novice users obtaining the desired accuracy from their calculations while simultaneously making better use of computer resources. Expert users, who find themselves contemplating studies in new areas of research, may also benefit from the proposed tools. For maximum impact, this assistance should be provided while users are actively engaged in preparing calculations. © 1996 by John Wiley & Sons, Inc.