MCSI revision history

Short version of MCSI revision history

Versions 1.0 though 2009 of MCSI were called MC-TINKER.

Both MC-TINKER and MCSI contain a modified version of TINKER (distributed with permission of Jay W. Ponder).

The manual gives the full revision history of MCSI, including MC-TINKER and also the revision history of the Minnesota versions of TINKER.

Here, in this shorter version of the revision history, we give only brief summaries of the revisions of MCSI and MC-TINKER dating back to 2008.

REVISION HISTORY for MCSI

MCSI–version 2009-1 (December 2009)
(Updated by: O.T. and D.G.T.)

MCSI 2009-1 is a new version of MC-TINKER, using TINKER 3.5mn5. In addition to the renaming, the code is updated as follows:

A capability is added for constructing potential energy surfaces based only on gradient information, that is without using any Hessian information from electronic structure calculations.

MCSI–version 2010 (October 2010)
(Updated by: M.H. and D.G.T.)

The updates and corrections are as follows:

The capability to carry out non-Hermitian EE-MCSI calculations has been added.
The capability to carry out V₁₂ calculations utilizing sines of dihedral angles has been added.
The ICSHZERO and ICSAZERO keywords in the esp.fu83 file have been added. The ICEEZERO keyword in the esp.fu85 file has been added.
The ZERO option has been added for the FORMDQDPHI and FORMDQDR keywords. The ZERO option of the FORMHESS keyword is now availabile in the EE-MCSI calculations.
The capability to carry out GRADTEST and HESSTEST options in the TYPECALC keyword for EE-MM and EE-MCSI calculations has been added. The CHARGETEST, DQDRTEST, and DQDPHITEST options in the TYPECALC keyword have been added.
In non-Hermition (EE-)MCSI calculations, not [V₁₂]² but V₁₂ is now printed to match the units of energy and diagonal matrix elements.
A bug in calculating the EE-MM energy has been fixed.

New subroutines: mcishz, mcv12z, eechargetest, eedqdphitest, eedqdrtest, eestiz, eev12iold.
Modified subroutines: main, mcrkic, mcprez, mcrfgi, mcrkeh, mcrsep, mcrsge, mcsdef, mcsisi, mcgradtest, mchesstest, mcswts, eerd85, mcv12iold, mcv12i1st, mcv12i, eetiqr, eev12i, eeviic.

REVISION HISTORY for MC-TINKER

MC-TINKER–version 2008 (June 2008)
(Updated by: M.H. and D.G.T.)

MC-TINKER 2008 is a new version of MC-TINKER, using TINKER 3.5mn5. The updates are as follows:

The capability to carry out EE-SCMM and EE-MCSI calculations has been added. The ISHMM keyword has been added in the RESONANCE section in the esp.fu85 file. The GAMESS option of the FORMHESS keyword has been added in the MCGEN83 section in the esp.fu83 file. Files have been added to interface MC-TINKER 2008 with the SANDER program of AMBER 9.

MC-TINKER–version 2008-2 (June 2008)
(Updated by: O.T. and D.G.T.)

MC-TINKER 2008-2 is a new version of MC-TINKER, using TINKER 3.5mn5. The updates are as follows:

The original u function is replaced by another u function to make the global MCSI potential energy surface for OH + HH reaction suitable for semiclassical trajectory calculations. The new u function is implemented for both symmetrized and nonsymmetrized MCSI calculations. The user can input nondefault values for parameters in the new u function using the UDELTA and UNN keywords in the MCGENERAL section of the esp.fu85 file. A new scaling coefficient is introduced to allow one to obtain a better representation of the potential energy surfaces everywhere at large internuclear separation between the reactants, including asymptotic regions. The GRADTEST and the HESSTEST keywords (along with the STEPSIZE keyword) have been added in the MCGENERAL section in the esp.fu85 file to calculate and compare analytical and numerical MCSI gradients and Hessians; these options will be useful primarily in further developments of the code, but they can also be useful in applications, for example, when one uses new functional forms to represent the molecular mechanics part, or if one wishes to trace a problem (if one encounters a problem) in dynamics calculations.

MC-TINKER–version 2009 (March 2009)
(Updated by: O.T. and D.G.T.)

MC-TINKER 2009 is a new version of MC-TINKER, using TINKER 3.5mn5. The updates are as follows:

The non-Hermitian MCSI method and direct Shepard interpolation are implemented. The MCSI code can now carry out calculations using both Hermitian and non-Hermitian MCSI. The keyword NONHERMITIAN is added to the RESONANCE section to indicate the choice of the formalism. The non-Hermitian MCSI scheme is the default and is recommended for most cases. Another improvement is the implementation of the Jacobians and Hessians that are necessary for calculation of the first and second derivatives of the weight function with respect to the internal coordinates in the case when set of coordinates s is different from set r. This is currently only available for a special case of s and r for a generic atom-transfer reaction as described in the manual. The keyword JACOBIANS is added in the RESONANCE section to indicate whether or not to use these Jacobians and Hessians in a calculation