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Cipsi-orb opt exits with crash and exit2 message after few cipsi iterations with "unable to dealocate map"
The system is O2 and the basisset is cc-pvtz_ecp_ccecp
System
2
O 0.00000000 0.00000000 0.00000000
O 0.00000000 0.00000000 1.20750000
The exit file is attached but the error message is:
---rotation_matrix---
Max error in R.R^T: 1.112980249084082E-014
Time in rotation matrix: 7.240772247314453E-004
---End rotation_matrix---
---apply_mo_rotation---
Time in apply mo rotation: 7.081031799316406E-004
---End apply_mo_rotation---
Unable to deallocate map
Program exited with code 2.
Wall time: 0:00:05
Something has changed as I had to create a new ezfio then run the orb. Opt.
Now it works if I create a new ezfio and fresh optimization. Sorry for the
false alarm
Cipsi-orb opt exits with crash and exit2 message after few cipsi iterations with "unable to dealocate map"
The system is O2 and the basisset is cc-pvtz_ecp_ccecp
The exit file is attached but the error message is:
CIPSI.TXT
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