Can I read Determination of energy minima and saddle points using multireference configuration interaction methods in combination with reduced gradient following: The S~0~ surface of H~2~CO and the T~1~ and T~2~ surfaces of acetylene on EtoBox?

Determination of energy minima and saddle points using multireference configuration interaction methods in combination with reduced gradient following: The S~0~ surface of H~2~CO and the T~1~ and T~2~ surfaces of acetylene by Michal Dallos; Hans Lischka; Elizete Ventura Do Monte; Michael Hirsch; Wolfgang Quapp is a Chemistry article available to read on EtoBox.

What is Determination of energy minima and saddle points using multireference configuration interaction methods in combination with reduced gradient following: The S~0~ surface of H~2~CO and the T~1~ and T~2~ surfaces of acetylene about?

The implementation of the reduced gradient following (RGF) method into the COLUMBUS quantum-chemical program system is reported using the newly developed analytic MR-CISD/AQCC gradient feature. By this combination a very useful tool has been developed for general searches of stationary points on ground- and excited-state energy surfaces. This procedure is applied to the S(0) surface of H(2)CO and the T(1) and T(2) surfaces of acetylene. For H(2)CO we investigated three minima (formaldehyde, s-trans, and s-cis hydroxycarbene) and five saddle points. For the T(1) and T(2) states of acetylene the cis- and trans-minima and the planar and nonplanar saddle points were computed.

Who reads Determination of energy minima and saddle points using multireference configuration interaction methods in combination with reduced gradient following: The S~0~ surface of H~2~CO and the T~1~ and T~2~ surfaces of acetylene?

Author

Michal Dallos; Hans Lischka; Elizete Ventura Do Monte; Michael Hirsch; Wolfgang Quapp

Publisher

John Wiley and Sons; Wiley (John Wiley & Sons); John Wiley & Sons Inc.; Wiley (ISSN 0192-8651)

Published

2002

Language

EN

Field

Chemistry (Physical Sciences)