Freqchk
Dear All,
I'm trying to perform some freq calculations of an adsorbed species on a copper
complex and want to set the mass of the copper to a large mass (say 1000). When
I employ the freqchk command and try to set the value of the copper atom to 1000
I get an error saying that the only known masses for the copper are 62 and 64.
How do I get G98 to calculate the frequencies so that the copper is 1000?
Also I want to view the frequencies of the new "frozen" species using
MOLEKEL.
How do I import the data of the "frozen" frequencies into MOLEKEl so I
can view
them? Thank you in advance for any suggestions.
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Benjamin J. Moritz Work: 480-965-8509
College of Engineering and Applied Sciences Mailto:bmoritz-0at0-asu.edu
Dept. of Chemical & Materials Engineering
PO Box 876006
Tempe, AZ
85287-6006
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