Hi everyone!
Trying to run some PEECM calculations in Turbomole 7.0, I encountered the following problem.
While the calculation ran in TURBOMOLE 6.5 to produce NPA charges, I don't think the calculation is running properly in 7.0 version. Because both in 6.5 and 7.0 version, in the output file it prints out the memory allocation for ri-j. However, in 6.5 it then goes on to print the Cartesian coordinates of the periodic point charges of embedded file, but in 7.0 it goes on directly to SCF iterations. Furthermore, at the very end of the output file it prints out this warning message-
*** WARNING: Could not read properly <logical> value for $embed ***
The calculation setup being same as mentioned in the manual for both 6.5 and 7.0 version, I was wondering if anyone can point out if there's a trick to run the PEECM calculation in 7.0. Also my embedded file is pretty large which contains 220,000 water atoms, so I'm not including that in here, but the file format is correct according to the manual and it worked for 6.5 version. For adding the embedded file and performing the natural population analysis, I added these 2 lines in control file-
$embed file=embedded
$pop nbo
I'd greatly appreciate if anyone can point me in the right direction to solve this problem.
Thanks!
Saleheen