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Hi all again,
Just wanted to probe the expertise on this board, though its more of a theoretical issue rather than a software one. I have calculated the RESP charges using multiwfn for a small library of transition metal complexes (namely octahedral Ruthenium polypyridyls so coordination of 6 nitrogens) and I have stumbled across a potential mental hurdle. The complexes were optimised in Gaussian with a charge of +2 (singlet), this is due to the formal oxidation state of the metal centre being +2 (i.e. not charged ligands). The RESP charges however have all calculated the metal centers as having charges in the range of (-1.5<x<-1.2). Now i know formal charge is not perfect and the real charge distribution is rarely close to the formal, but to go from an expected +2 charge to -1.5???
My questions is: Is RESP charge calculations accurate for T.M's? and if so, is it normal to see such a deviation in atomic charge?
Any help would be most appreciated, thank you in advance.
Kane
Dear Tian,
Thank you for your speedy reply, I managed to sort the issue out! again really happy with the software.
Kane
Hi all,
Apologies if this is a very simple question but I have calculated RESP charges of a metal coordination complex and have the output of Cartesians and charges in the .chg file. Wonderful. However, I need to transfer this information into a format that can be used in other software (for example .pdbq for MM docking studies) and so would need the charges transferred. Is this possible in the current multiwfn version? I have trawled through the manual to no avail.
Thank you very much! (also thank you for the amazing piece of the software!!)
Kane
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