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FriendsofECCE / ECCE

The purpose of this repo is to allow continued development of the Extensible Computational Chemistry Environment (ECCE) which used to be maintained by the PNNL
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G03/9 parser: Mixed basis set display MO issue #28

Open ohlincha opened 7 years ago

ohlincha commented 7 years ago

Example input that triggers bug:

%nprocshared=8
%Mem=800000000
%Chk=plaincctvz.chk
#P rPBE1PBE/GEN 5D 7F  NoSymm  Punch=(MO) Pop=(full) 

plaincctvz

0 1 ! charge and multiplicity
 C     0.00000     0.00000     0.00000
 H     -0.675500     -0.675500     0.675500
 H     0.675500     -0.675500     -0.675500
 H     -0.675500     0.675500     -0.675500
 C     0.889119     0.889119     0.889119
 H     0.213620     1.56462     1.56462
 H     1.56462     1.56462     0.213620
 C     1.77824     0.00000     1.77824
 H     2.45374     -0.675500     1.10274
 H     2.45374     0.675500     2.45374
 H     1.10274     -0.675500     2.45374

 C  0
 cc-pvdz
  ****
 H  0
cc-pvtz
****

Input that DOES NOT trigger bug:

%nprocshared=8
%Mem=800000000
%Chk=plaincctvz.chk
#P rPBE1PBE/GEN 5D 7F  NoSymm  Punch=(MO) Pop=(full) 

plaincctvz

0 1 ! charge and multiplicity
 C     0.00000     0.00000     0.00000
 H     -0.675500     -0.675500     0.675500
 H     0.675500     -0.675500     -0.675500
 H     -0.675500     0.675500     -0.675500
 C     0.889119     0.889119     0.889119
 H     0.213620     1.56462     1.56462
 H     1.56462     1.56462     0.213620
 C     1.77824     0.00000     1.77824
 H     2.45374     -0.675500     1.10274
 H     2.45374     0.675500     2.45374
 H     1.10274     -0.675500     2.45374

 C  H 0 
 cc-pvtz
****

To trigger bug, open viewer after job completion, click on MOs, pick e.g. MO 13 and 'Compute'.

It will freeze first at at 'AO 8C(f) - 8 of 11 for MO13', then at '9H(s), 9 of 11 for MO 13 ' etc. while returning ... ASSERTION PropTable.C:102 Assertion (false) failed trying to acces out of bounds index in PropTable ... Even when the dialogue disappears, the viewer remains frozen for quite a while.