CCL:G: NBO-Analysis of TurboMole-wavefunctions

 Sent to CCL by: Uwe Huniar [uwe.huniar||cosmologic.de]
 Dear Ralf,
 there are two possibilities to create wfn files for AIM with Turbomole 5.8:
 1) add keyword $wfn to the control file (and run 'ridft -proper' if you
 have converged mos)
 2) use tm2molden to convert Turbomole output to molden input and use
 molden2wfn - a tool that has been written by Anatoliy Volkov some time
 ago (I do not know if he has a newer version than the one he gave me
 about a year ago..., please write an email to the Turbomole support to
 get it or to the Turbomole user mailing list)
 NBO will be one of the new features of the next Turbomole version, but
 that does not help you right now...
 Regards,
 Uwe
 > Sent to CCL by: Ralf Tonner [Tonner() chemie.uni-marburg.de]
 > Dear CCLers,
 >
 > I am calculating TurboMole wavefunctions and energies using
 > the fast and reliable RI approximation with DFT methods
 > applying rather large basis sets (TZVPP, QZVPP).
 >
 > As I am now interested in the analysis of the wavefunction
 > (given by the "mos"-file) using NBO and or the AIM
 > methodology there is the ubiquitous problem of different
 > formats for the representation of the wavefunction.
 >
 > Before entering deeply into the user-friendly FORTRAN format
 > I wondered if someone else on the list already tried the
 > same and worked out or found a script converting TurboMole
 > wavefunctions into a format readable either by
 > 1) Gaussian (03 Rev. D or prior, via guess=cards)
 > or directly by the
 > 2) GenNBO (5.0 or prior) standalone program.
 >
 > Unfortunately TurboMole is not directly supported by NBO.
 > And Gaussian is rather slow in calculating the systems I
 > investigate with the choosen level of theory.
 >
 > Any help or suggestions will be greatly appreciated.
 >
 > Thanks in advance
 >
 > Ralf
 >