COSMObase Installation Guide
Contents
1. COSMO ogic GmbH amp Co KG GERI ie Goce Ae Burscheider Str 515 D 51381 Leverkusen Tel 49 2171 731680 Fax 49 2171 731689 Email cosmotherm cosmologic de Tor Composter Parier i m Pe L ao _ f ik J et ee haniste acu Bea Fae eo yrs Web http www cosmologic de COSMO base Installation Guide Version C2 1 Revision 01 08 COSMO dase Database of COSMO files Installation To install COSMO base the database of COSMO files for the usage within the COSMO therm program please unzip the COSMObase C21 0108 QMLEVEL zip file for the quantum chemistry level that you want to install to a local directory on your computer Currently four different quantum chemistry level cosmo files are shipped within COSMO base QMLEVEL can be BP TZVP COSMO BP SVP AM1 BP TZVP ISOCAV and DMOL3 PBE for details on the quantum chemistry levels see COSMO therm User s Manual note that extent of COSMO base for the different computational levels may differ Unzipping the archive file will create the COSMO base database index files QMLEVEL csv an index Excel sheet as well as the subdirectory QMLEVEL where the compound cosmo files name cosmo gas phase energy files name energy and vapor pressure property files name vap of over 10000 molecules conformers corresponding to over 4500 compounds of the given quantum chemistry level are extracted to COSMO base Usage in COSMO thermX Graphical User Interface To be able to2. in this Session button in the General card of the Run Settings menu or added permanently using the Save button in the General card of the Run Settings menu r COSMOtherm Settings General Databases COSMOtherm executable path COSMOtherm C21 01 O8 BIN VVINDOVWVS cosmotherm exe CTDATA directory COSMOtherm C21 01 08 CTDATA FILES Adobe Acrobat executable path Browser executable path SVP parametrization BP_SVP_AM1_C21_0108 ctd TZVP parametrization BP_TZVP_C21_0108 ctd TZVP ISOCAV parametrization BP_TZVP_ISOCAV_C21_0108 ctd DMOL3 parametrization DMOL3_C21_0108 ctd Fragment directory Edit Use inthis session Cancel Save
3. use COSMO base within COSMO thermxX the graphical user interface to COSMO therm you may either directly extract COSMO base into the basis directory of your COSMO thermx COSMO therm release installation cCOSMOthermx C21 0108 COSMOtherm C21 0108 and replace the files that are already given in the COSMO therm release directory DATABASE COSMO Alternatively you may extract the COSMO base file archive to a separate directory In this case you may add the COSMO file subdirectories BP TZVP COSMO BP SVP AM1 BP TZVP ISOCAV or DMOL3 PBE to COSMO thermxX by choosing the Add Database button in the Databases card of the Run Settings menu of COSMO thermX please note that this process may take a up to few minutes due to the large number of files that have to be processed COSMOtherm Settings General Databases ___Database Name __ Parametrization ______Database Directoy Database SVP SVP coSMOtherm C21 0108 DATABASE COSMO BP SVP AM1 Database TZVP TZVP COSMOtherm C21 0108 DATABASE COSMO BP TZVP CO Database TZVP ISOCAV TZVP ISOCAYV COSMOtherm C21 0108 DATABASE COSMO BP TZVP ISO atabase Name COSMObase TZVP atabase Directory O BP TZVP COSMO Search arametrization 1zvp v The Add Database option allows you to add a COSMO file directory to the COSMO thermX database index It can be used only locally with the Use
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