iOpenShell » Q-Chem specific questions » Geometry and frequencies of excited state

Geometry and frequencies of excited state

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Member
Registered: Oct 2011
Posts: 2
Dear Sir,
I want to calculate geometry and frequencies of excited state. Then, I perform a frequecies analyisi using the following input file based on the optimized geomtry,

$molecule
0,1
1 C
2 H 1 1.084807
3 C 1 1.427688 2 119.983164
4 H 3 1.084775 1 119.989570 2 0.017896 0
5 C 3 1.427668 1 119.985671 2 -179.984887 0
6 H 5 1.084798 3 120.028197 1 -179.998817 0
7 C 1 1.427719 2 119.991220 3 -179.981481 0
8 H 7 1.084797 1 119.990135 2 -0.009084 0
9 C 7 1.427725 1 119.988782 2 179.990050 0
10 H 9 1.084774 7 120.017557 1 -179.996828 0
11 C 9 1.427642 7 119.985406 1 -0.003610 0
12 H 11 1.084807 9 119.990034 7 179.989801 0
$end

$rem
jobtype freq
exchange b3lyp
cis_state_deriv 1
basis 6-31G*
cis_n_roots 6
cis_singlets true
cis_triplets false
RPA 0
Mem_static 1000
Mem_total 4000
$end


However, I got the following problem:

Info = 2

Q-Chem warning in module /dftman/home/distrib/qc40f_trunk2/0919/qchem_0919/liblas/diagon.C, line 98:

Call to dsyevd failed in Diagonalize

Info = 2

Q-Chem fatal error occurred in module /dftman/home/distrib/qc40f_trunk2/0919/qchem_0919/liblas/diagon.C, line 106:

Call to dsyev also failed in Diagonalize

p0_24597: p4_error: interrupt SIGx: 6

I had excluded the parallel problem
I want to know how to deal with this problem. What does this error means?

Thank you very much for your help.
Member
Registered: Nov 2007
Posts: 110
Location: Q-Chem Inc.
Blas-3 library is not linked correctly. Please request a new executable.
Member
Registered: Oct 2016
Posts: 3
How do I request new executable?

Thanks!

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