Stuck LOOP & Mpt2 calculation


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Posted by Shuxian HU on April 28, 2015 at 09:05:19:

Dear MOLCAS developers,

I faced a problem during executing module foreach LOOP and Mpt2. Only Mpt2 calculation has been tested working. And the example (LOOP and HF) in manual 8.0 can give happy landing too. But once combining LOOP and Mpt2, it went aborting... My input file please be found blow.
Are there anything wrong in my input? Or is the calculation of combination of LOOP and Mpt2 available in Molcas 8.0? Thank you for help!!

>>foreach DIST in (0.0,-0.2,-0.3,-0.4,-0.5,-0.6,-0.7,-0.8,-0.9,-1.0)

&GATEway
TITLe
Uranyl Water Potential
COORd
7

U $DIST 0.00000000 0.00000000 /Angstrom
O $DIST 0.00000000 -1.64500000 /Angstrom
O $DIST 0.00000000 1.64500000 /Angstrom
C 4.00000000 0.00000000 0.00000000 /Angstrom
O 2.69378000 0.00000000 0.00000000 /Angstrom
O 4.65306500 0.00000000 -1.13114200 /Angstrom
O 2.65306500 0.00000000 1.13114200 /Angstrom
GROUp
nosymm
RICD
BASIs set
ANO-RCC-VDZP
End of basis

&SEWARD &END
&SCF &END
CHARge
0
End of Input
&Mbpt2 &End
End of input
>>ENDDO


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