The Development of Quantum Chemistry Codes
Final rept. 1 Sep 1992-31 Aug 1993
CAMBRIDGE UNIV (UNITED KINGDOM) DEPT OF CHEMISTRY
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Over the entire period of the grant, we have continued to develop our Quantum Chemistry Code, CADPAC, as envisaged in the original grant application. Copies of CADPAC have been delivered to Wright Patterson AFB, Aberdeen Proving Grounds and Kirtland Supercomputer Institute as well as many other U.S. centers not directly connected with USAF. The specific advances which have included in CADPAC in its latest version 5.2 are Non linear Optical Properties Frequency Dependent Self Consistent Field Polarisability alpha-omega omega and Hyperpolarisability Beta-omega sub 1-omega sub 2 omega sub 1, omega sub 2. These important properties may now be calculated. High-Spin Open Shell Perturbation Theory at second, third and fourth order RMP2, 3, 4 and ROMP2, 3, 4. Gradients of RMP2 and ROMP2. The achievement here is that Moeller-Plesset theory is equally applicable for open-shell as well as closed shell systems.
- Physical Chemistry
- Computer Programming and Software