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RASCI2 -- glibc detected

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Author Post
Member
Registered: Jul 2016
Posts: 2
Dear all,

I used RASCI2 to calculate two ethylenes system, and then the program stopped without any error message.
It stopped at this line 'About to start construct sigma rs update sigma rs iterations'.
The submitted file recorded this 'glibc dected', I google it and it seems the pointer problem (?) but I don't know how to solve it.

Following is my input :

$rem
Jobtype SP
Exchange HF
Correlation RASCI2

Basis 6-31G(d)
Aux_basis rimp2-VDZ

Unrestricted False
SCF_guess read
Max_SCF_cycles 100
SCF_convergence 5
Thresh 12
Mem_total 8000
Mem_static 1000

RAS_act_occ 4
RAS_act_vir 2
RAS_act_diff 1
RAS_n_roots 20
Set_iter 100
$end

Thanks for your time.

Best,
HHChuang
Member
Registered: Oct 2012
Posts: 14
If you haven't noticed already, I believe your input file is wrong.

It should be "RAS_ACT_DIFF 0" since your system is two closed shell ethylene molecules. (See examples in qchem manual)

Unless you have an anionic or cationic system - I can't tell without your $molecule section.

~Alan Chien

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