REVISION HISTORY:

 

 

Version 4.4 (July 30, 2014)

  1. multilevel-v4.4: The keyword GENECP that allows the use of ECPs has been added. The code includes now a new test file for the use of ECPs in a NEB optimization and its corresponding file in the basis subdirectory.

Authors:
Yan Zhao, Jocelyn M. Rodgers, Benjamin J. Lynch, Núria González-García, Patton L. Fast, Jingzhi Pu, Yao-Yuan Chuang, Benjamin A. Ellingson, Rubén Meana-Pañeda, and Donald G. Truhlar

Version 4.3 (August 23, 2012)

  1. multilevel-v4.3 has been updated so that now it works with gaussian09 as well as with gaussian03, gaussian98, and gaussian94.
  2. Due to the fact that the default optimization algorithm in gaussian09 is different than that which was used in ealier versions, the optimization keywords 'opt=NoMicro' have been included in the test files test25.dat, test26.dat, and test27.dat in order to use the optimization algorithm used by the previous versions of multilevel.
  3. Several FORMAT statements have been fixed to prevent warnings with some compilers, and now it is possible to compile the code with the GNU Fortran compiler (gfortran).
  4. A bug corresponding to the value of the percentage X of HF exchange in the MPWX density functional has been corrected.
  5. The version of the code and the basis sets are now properly displayed in the output file.
  6. Errors in two of the input files and in one of the output files have been fixed. In test12.dat the version number has been fixed. In test20.dat the coefficient and basis set have been fixed. The output file test14.out has been corrected according to the options that appear in the manual.

Authors:
Yan Zhao, Jocelyn M. Rodgers, Benjamin J. Lynch, Núria González-García, Patton L. Fast, Jingzhi Pu, Yao-Yuan Chuang, Benjamin A. Ellingson, Rubén Meana-Pañeda, and Donald G. Truhlar

Version 4.2 (July 24, 2006)

  1. multilevel-v4.2 has a Makefile for installation, changed the location file to the generic .multi_path, and added './' to all system calls.

Authors:
Yan Zhao, Jocelyn M. Rodgers, Benjamin J. Lynch, Núria González-García, Patton L. Fast, Jingzhi Pu, Yao-Yuan Chuang, Benjamin A. Ellingson, and Donald G. Truhlar

Version 4.1.1 (not released)

  1. multilevel-v4.1.1 has a minor bug fix in neb.F, corrected scripts for proper installation and version information, and a correction fo testrun 27.

Authors:
Yan Zhao, Jocelyn M. Rodgers, Benjamin J. Lynch, Núria González-García, Patton L. Fast, Jingzhi Pu, Yao-Yuan Chuang, Benjamin A. Ellingson, and Donald G. Truhlar

Version 4.1 (July 11, 2006)

  1.  multilevel-v4.1 has the Nudged Elastic Band (NEB) method to perform global path minimizations for gas-phase systems.

Authors:
Yan Zhao, Jocelyn M. Rodgers, Benjamin J. Lynch, Núria González-García,  Patton L. Fast, Jingzhi Pu, Yao-Yuan Chuang, and Donald G. Truhlar

 

Version 4.0 (July 27, 2004)

  1. MULTILEVEL-v4.0 can use the optimizers in the GAUSSIAN 03 program to perform geometry optimization.
  2. The G3SX(MP3), MC3BB, and MC3MPW methods have been added to the program.

Authors:
Y. Zhao, J. M. Rodgers, B. J. Lynch, P. L. Fast, J. Pu, Y. -Y. Chuang, and D. G. Truhlar

Version 3.1 (September 16, 2003)

  1. Harmonic frequencies and normal mode coordinates calculations were implemented in the program.
  2. All options that are needed to call Gaussian 03 were added to the program.

Authors:
J. M. Rodgers, B. J. Lynch, P. L. Fast, Y. Zhao, J. Pu, Y. -Y. Chuang, and D. G. Truhlar

Version 3.0.1 (August 5, 2002)

  1. The coefficients for MCG3 version 3m and 3s have been changed to the correct values. The bug affected MCG3 versions 3m and 3s in version 2.4-3.0 of MULTILEVEL.

Authors:
J. M. Rodgers, B. J. Lynch, P. L. Fast, Y. Zhao, J. Pu, Y. -Y. Chuang, and D. G. Truhlar

Version 3.0 (August 1, 2002)

  1. The SAC/3 and MCCO/3 methods have been added to the program.
  2. Version 3s, 3m, and HCO coefficients have been added for most MCCM methods.

Authors:
J. M. Rodgers, B. J. Lynch, P. L. Fast, Y. Zhao, J. Pu, Y. -Y. Chuang, and D. G. Truhlar

Version 2.5.1 (July 5, 2002)

  1. Changes have been made to prevent 60 warnings on some compilers.

Authors:
J. M. Rodgers, B. J. Lynch, P. L. Fast, Y. Zhao, J. Pu, Y. -Y. Chuang, and D. G. Truhlar

Version 2.5 (July 5, 2002)

  1. The EF optimizer has been added to the program.
  2. The keyword MQCOPTIONS has been changed to MCQCISDOPTIONS, and the MCG3OPTIONS keyword was added.
  3. The MCQCISD energy is now calculated and printed in every MCG3 energy calculation.

Authors:
J. M. Rodgers, B. J. Lynch, P. L. Fast, Y. Zhao, J. Pu, Y. -Y. Chuang, and D. G. Truhlar

Version 2.4 (Feb 28, 2002)

  1. The CHO parameters have been added for MCG3 and MC-QCISD
  2. The Version 3 methods have been added for MCG3, MC-QCISD, and MCOMP2

Authors:
J. M. Rodgers, B. J. Lynch, P. L. Fast, Y. -Y. Chuang, J. Pu, and D. G. Truhlar

Version 2.3 (May 2001)

  1. A switch keyword (NO)PRSUM is added into MULTIGEN section to specify whether a summary output file is written.

Authors:
J. M. Rodgers, B. J. Lynch, P. L. Fast, Y. -Y. Chuang, J. Pu, and D. G. Truhlar

Version 2.2 (Febuary 2001)

  1. MCG3 energies and gradients can be calculated in parallel when MULTILEVEL is compiled with OpenMP.
  2. The amount of memory and number of processors for GAUSSIAN jobs can now be specified in the MULTILEVEL input file
  3. The default number of iterations for QCISD(T) calculations has been increased to 100.



Authors:
J. M. Rodgers, B. J. Lynch, P. L. Fast, Y. -Y. Chuang, J. Pu, and D. G. Truhlar

Version 2.1.1 (November 2000)

  1. A bug was fixed that caused the program to crash if a charge was assigned to any system.



Authors:
J. M. Rodgers, B. J. Lynch, P. L. Fast, Y. -Y. Chuang, J. Pu, and D. G. Truhlar

Version 2.1 (August 2000)

  1. The MCCM-CO-MP2; MG3; 6-31+G(d) method was given it s own keyword [Fa00].



Authors:
J. M. Rodgers, B. J. Lynch, P. L. Fast, Y. -Y. Chuang, J. Pu, and D. G. Truhlar

Version 2.0.1 (April 2000)

  1. Several bugs that were causing errors when interfacing with GAUSSIAN have been fixed.
  2. A bug in the MC-QCISD Hessian has been fixed
  3. Several FORMAT statements have been fixed to prevent warnings with some compilers.



Authors:
J. M. Rodgers, B. J. Lynch, P. L. Fast, Y. -Y. Chuang, and D. G. Truhlar

Version 2.0 (April 2000)

  1. Version 2 coefficents were added for the MCCM methods
  2. The MC-QCISD and G3S methods were added



Authors:
J. M. Rodgers, B. J. Lynch, P. L. Fast, Y. -Y. Chuang, and D. G. Truhlar

Version 1.5.2 (December 2000)

  1. A bug in the subroutine ICINT was fixed to allow MULTILEVEL to work properly with ions.



Authors:
J. M. Rodgers, B. J. Lynch, P. L. Fast, Y. -Y. Chuang, and D. G. Truhlar

Version 1.5.1 (December 2000)

  1. A bug in the subroutine MG98OUTE was fixed to allow MULTILEVEL to work properly on the IBM SP.



Authors:
J. M. Rodgers, B. J. Lynch, P. L. Fast, Y. -Y. Chuang, and D. G. Truhlar

Version 1.5 (June 2000)

  1. The ANLsc [Cu99] version of MCG3 has been added.



Authors:
J. M. Rodgers, B. J. Lynch, P. L. Fast, Y. -Y. Chuang, and D. G. Truhlar

Version 1.0 (March 2000)

  1. The first distributed version of MULTILEVEL



Authors:
J. M. Rodgers, B. J. Lynch, P. L. Fast, Y. -Y. Chuang, and D. G. Truhlar