"VRI search: 3-dimensional example HCN "

February 22, 2010

Toy example is the N atom disso from SP
The Fortran programs are reported in READme file. Translate them by g77, and execute the scratch file: that is all.
Download the scriHCNntVRI scratch file
Download the program HCNvri1.f
Download the program HCNvri2.f
Download the program HCNvri3.f
Download the program HCNvri4.f
Download the program HCNvri5.f
Download the program HCNvriReadOUT.f

To compose the input file, the scratch file uses the help files 'obenVhcn' file and 'unten' file and 'leerzeile.dat' file.

Here is the report which runs on the screen under the calculation: file
and here is the protocol file of the calculation: file .
The next is a Mma file to see the result file chain.dat. Download the Mma file HCN09Vri4.nb .
For comparison, my chain.dat is here: Download

Reference:
W.Quapp, B.Schmidt: Theor Chem Acc (2010) submitted



"VRI search in 58 dimensions: Ala_2 "

February 22, 2010

The example is the VRI point adjacent to the C5 minumum.
The Fortran programs are
Download the scratch file
Download the program A22vri1.f
Download the program A22vri2.f
Download the program A22vri3.f
Download the program A22vri4.f
Download the program A22vri5.f
Download the program A22vriReadOUT.f

To compose the input file, the scratch file uses the help files 'obenAla2CHASS' file and 'unten' file and 'leerzeile' file.

Here is the protocol file of a calculation: file .
For comparison, my chain.dat is here: Download

Reference:
W.Quapp, B.Schmidt: Theor Chem Acc (2010) submitted


Version February 2010, W.Quapp, E-Mail: quapp@uni-leipzig.de
Home