<div dir="ltr">Dear Molpro users and Developers,<div><br></div><div>I would like to perform an optimization with a ghost atom. For the sake of simplicity I use the HF method. When I first run HF everything is fine but when it starts optg the next scf computation takes the first real atom and makes it into the ghost atom while the previous Ghost atom doesn't appear at all.</div>
<div><br></div><div>I am currently using an xyz input if that matters. </div><div><br></div><div>I would appreciate any advice. </div><div><br></div><div>Best,</div><div>Shachar</div><div><br></div><div>just to make it clear this is the atom list in the first HF calculation from the output:</div>
<div><br></div><div> ATOMIC COORDINATES</div><div><br></div><div> NR ATOM CHARGE X Y Z</div><div><br></div><div> 1 B 0.00 0.000000000 0.000000000 0.000000000</div><div>
2 C 6.00 1.062536312 0.000000000 -0.018500419</div><div> 3 C 6.00 -1.062536312 0.000000000 -0.018122474</div><div> 4 C 6.00 -1.351626615 0.000000000 2.874519110</div><div>
5 C 6.00 1.351702205 0.000000000 2.874481316</div><div> 6 H 1.00 -2.851067609 0.000000000 4.231059014</div><div> 7 H 1.00 2.851180993 0.000000000 4.230964527</div><div>
8 N 7.00 1.311432141 0.000000000 -2.746660240</div><div> 9 N 7.00 -1.311507730 0.000000000 -2.746622446</div><div><br></div><div><br></div><div>This is the atom list from the log file:</div>
<div><br></div><div><div> ATOMIC COORDINATES</div><div><br></div><div> NR ATOM CHARGE X Y Z</div><div><br></div><div> 1 C 0.00 1.336645576 0.000000000 -0.046576105</div>
<div> 2 C 6.00 -1.336503721 0.000000000 -0.024356967</div><div> 3 C 6.00 -1.365871516 0.000000000 2.901049956</div><div> 4 C 6.00 1.477434037 0.000000000 2.968987884</div>
<div> 5 H 1.00 -2.841430449 0.000000000 4.232355913</div><div> 6 H 1.00 2.722510242 0.000000000 4.135894813</div><div> 7 N 7.00 1.308567405 0.000000000 -2.742193010</div>
<div> 8 N 7.00 -1.301238189 0.000000000 -2.744044094</div></div><div><br></div><div><br></div><div><br></div></div>