Ceilidh ... Problems faced using PC GAMESS/Firefly 7.1C with Facio and WaxMacMolPlt programs

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Problems faced using PC GAMESS/Firefly 7.1C with Facio and WaxMacMolPlt programs

To all,
I have faced the following problems during the use of PC GAMESS/Firefly 7.1C windows version with Facio and WaxMacMolPlt programs:
1. I could not use gaussian basis sets like 6-31G, 4-31G, 3-21G for heavier metals such as Ag, Au etc. The calculation terminated abnormally, why?
2. I could not use polarised and contracted gaussian basis sets like 6-31+G, 6-31++G, 6-31(d,p)G, 3-21++G for even light metals such as Ca, Mg, Al etc. The calculation terminated showing the information "illegal basis set requested", why?
3. I could not get SCF convergence for one organic molecule adsorbed on large metal clusters even for light metals such as Ca, Mg, Al etc using 3-21G basis set. The calculation result shows "Too many iterations requested", why?
4. I could not get molecular orbital lobe i.e. HOMO, LUMO, other MOs pictorial presentations, using gaussian basis sets. It was avialable for basis sets STO-3G, MINI, semi-empirical basis sets only, why?
5. I could not get the pictorial presentation of individual HOMO, LUMO, other MOs electron density. I observed only total electron density lobe, why?
6. I could not see the charge of individual orbital (1s, 2s, 2px, 2py, 2pz etc) of each atom in Mulliken population analysis in output files. I observed only the charge of the individual atom, why?
7. The HOMO and LUMO lobe were found unclear i.e. we could not get clear image, why?
I would like to request the PC GAMESS/Firefly 7.1C group members to update the softwares to overcome these difficulties. Can all of above problems overcome completely? Are these difficulties arise in Pc GAMESS Mac. or LINUX versions? Are these difficulties arise in other softwares such as GAMESS (US), Gaussian etc.
I would like to say sorry, if I have made any improper and unconvenient questions. I hope for positive reply from you all.
Mahesh Bhatt
University of Tsukuba
Japan

Mon Sep 21 '09 4:51pm

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