From karl.irikura-: at :-nist.gov  Mon May 11 14:30:19 1998
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Date: Mon, 11 May 1998 14:20:45 -0700
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From: Karl Irikura <karl.irikura:~at~:nist.gov>
Subject: can ACESII do IP-EOM-CCSD ?
Cc: chemistry-: at :-www.ccl.net
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Hello.  I would like to compute vertical electron detachement
energies for some anions using IP-EOM-CCSD.  Although there is a
suggestive keyword (IP_CALC) in ACESII output files, I can't get it
to do much (in contrast to EA-EOM-CCSD).  Is this feature available?

Thanks for any help!

Karl Irikura


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Dr. Karl K. Irikura
Physical and Chemical Properties Division
National Institute of Standards and Technology
NIST 221/A111
Gaithersburg, MD  20899
voice: 301-975-2510	fax: 301-869-4020
e-mail: karl.irikura "-at-" nist.gov
http://www.nist.gov/compchem/
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