AM1-COSMO

In this study we also considered the conformational sensitivity of the results. While we usually try to find the conformation with the minimal COSMO energy by a conformational search (see chapter 11.3 for details), we tried a direct AM1/COSMO... 

More recently, the acidity constants of several pyrazolones have been investigated both in the gas phase and aqueous solution by the AMI method. The AM1/COSMO solvation method was employed in the case of aqueous solution calculations (99JMS(T)125). 

Technically, the AM1/DFT correction is now implemented as a combination of the structure analysis tool COSMO/yze developed for COSMO/rag and the MOPAC2002 program [59]. COSMO/y-ze analyses the bond types of a new protein and writes an input file for MOPAC, which contains all the correction charges for atoms and bond centers. By a small modification, MOPAC2002 is now able to read these AM1/DFT correction charges and to add the corresponding corrections to the electrostatic potential on the COSMO surface at the end of a MOPAC/COSMO calculation. In a final COSMO call, the improved potential is converted into updated COSMO charges and a COSMO file with quality closer to BP-SVP quality is written. 

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