RASSCF Calculation Error (more details)

Posted by Ghazal on October 15, 2013 at 15:22:51:

Hi!
I posted an error message before, and I want to add more details about the system and the input file so that you can help me with it. Here is the previous message:

In RASSCF calculation I get this error in output file:
Stop Module: /rc= _MEMORY_ERROR_ ---
Segmentation dump

And also this message in the error file:

--- Start Module: rasscf
MA error: MA_free_heap: invalid checksum for memhandle 183 (name: 'Ôé^NIÕ»P½')
real 35.56
user 33.27
sys 2.12

The system is Chloride ion with one water molecule, Cl-(H2O). The basis set on water is cc-pvtz(aug). when the basis on Cl- is aug-cc-pvqz the calculation is fine, but when I change it to aug-cc-pv5z I get the above error (to be clear, the error occur in RASSCF calculation and SCF calculation is fine)

Here is the input file info:

&seward
&scf
charge=-1
&rasscf
Spin= 1
Symm= 1
Frozen= 5 1
Charge=-1
Ciro= 2 2 1
inactive= 2 0
Ras2 = 8 4
&caspt2
Multistate = 2 1 2
Nomult

I would be glad if you could help me with this!

Follow Ups:

Re: RASSCF Calculation Error (more details) Valera Veryazov 15:46:36 10/15/13 (3)
- Re: RASSCF Calculation Error (more details) Ghazal 16:18:33 10/15/13 (2)
  - Re: RASSCF Calculation Error (more details) Valera Veryazov 16:21:29 10/15/13 (1)
    - Re: RASSCF Calculation Error (more details) Ghazal 17:00:31 10/15/13 (0)

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Comments:
: Hi! : I posted an error message before, and I want to add more details about the system and the input file so that you can help me with it. Here is the previous message: : : In RASSCF calculation I get this error in output file: : Stop Module: /rc= _MEMORY_ERROR_ --- : Segmentation dump : And also this message in the error file: : --- Start Module: rasscf : MA error: MA_free_heap: invalid checksum for memhandle 183 (name: 'Ôé^NIÕ»P½') : real 35.56 : user 33.27 : sys 2.12 : : The system is Chloride ion with one water molecule, Cl-(H2O). The basis set on water is cc-pvtz(aug). when the basis on Cl- is aug-cc-pvqz the calculation is fine, but when I change it to aug-cc-pv5z I get the above error (to be clear, the error occur in RASSCF calculation and SCF calculation is fine) : Here is the input file info: : : &seward : &scf : charge=-1 : &rasscf : Spin= 1 : Symm= 1 : Frozen= 5 1 : Charge=-1 : Ciro= 2 2 1 : inactive= 2 0 : Ras2 = 8 4 : &caspt2 : Multistate = 2 1 2 : Nomult : I would be glad if you could help me with this!

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