Hello..
I want to scan a bond length using CAM-B3LYP and compare the result with CCSD(T) method. The basis set used for both methods are the same(6-31+G(df)). Every thing was good in the case of CAM-B3LYP method while for CCSD(T) method I receive the below error:
NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-
NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH
INITIALIZATION PASS
************************************************
** ERROR IN INITNF. NUMBER OF VARIABLES ( 0) **
** INCORRECT (SHOULD BE BETWEEN 1 AND 50) **
************************************************
I used the” # opt=modredundant iop(5/48=10000) ccsd(t)/6-31+g(df) maxdisk=5GB ” keywords. the “iop” was added for solving the error but it didn’t help.
can you please help me to fic the CCSD(T) error???
any suggestion would be regarded.
Dear Maryam,
please see:
http://www.somewhereville.com/?p=1571
Best,
Martin
First , CCSD(T) takes time and it would be better you submit a CCSD calculation.
Second, if you insist on using the CCSD(T),you might change your basis set because the convergence of 6-31G* ,6-31G**and 6-31G** basis sets are too much slow and these kind of basis sets are unsuitable for the CCSD(T) effects.Upgrading the basis set to aug-cc-pVDZ reduces the average error.
look at to the reference as follows
J. Chem. Theory Comput., 2014, 10 (8), pp 3140–3150
DOI: 10.1021/ct500347q
Hi all
- Different factors may be the origin of such error. Could you upload the input file?
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