RASSCF Calculation Error (more details)

[ Molcas user's WWWBoard ]

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

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:

Spin= 1
Symm= 1
Frozen= 5 1
Ciro= 2 2 1
inactive= 2 0
Ras2 = 8 4
Multistate = 2 1 2

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

Follow Ups:

Post a Followup



if B is 1s22s22p1, what is Li?



[ Follow Ups ] [ Post Followup ] [ Molcas user's WWWBoard ]