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Dear All,</p>
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font-size: 13px;">
</p>
<p style="font-family: helvetica, arial, sans-serif; color: rgb(0, 0, 0);
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I want to add an orbital in a set of orbital already defined. I want to
add this atomic orbital to be consider as a molecular orbital, i don t
want it to mix with the other orbital that is why i m not using a user
defined basis set to put it in.</p>
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So i thought about using the move/add option but i am encouting some
trouble.</p>
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here my input:</p>
<div style="color: rgb(0, 0, 0); font-family: helvetica, arial,
sans-serif; font-size: 13px;">
memory,100,m</div>
<div style="color: rgb(0, 0, 0); font-family: helvetica, arial,
sans-serif; font-size: 13px;">
print,basis,orbitals,civector</div>
<div style="color: rgb(0, 0, 0); font-family: helvetica, arial,
sans-serif; font-size: 13px;">
symmetry,x</div>
<div style="color: rgb(0, 0, 0); font-family: helvetica, arial,
sans-serif; font-size: 13px;">
geometry={</div>
<div style="color: rgb(0, 0, 0); font-family: helvetica, arial,
sans-serif; font-size: 13px;">
O1</div>
<div style="color: rgb(0, 0, 0); font-family: helvetica, arial,
sans-serif; font-size: 13px;">
O2 , O1 , R1</div>
<div style="color: rgb(0, 0, 0); font-family: helvetica, arial,
sans-serif; font-size: 13px;">
O3 , O1 , R2 , O2 , A</div>
<div style="color: rgb(0, 0, 0); font-family: helvetica, arial,
sans-serif; font-size: 13px;">
}</div>
<div style="color: rgb(0, 0, 0); font-family: helvetica, arial,
sans-serif; font-size: 13px;">
R1=2.409</div>
<div style="color: rgb(0, 0, 0); font-family: helvetica, arial,
sans-serif; font-size: 13px;">
R2=2.409</div>
<div style="color: rgb(0, 0, 0); font-family: helvetica, arial,
sans-serif; font-size: 13px;">
A=116.9 Degree</div>
<div style="color: rgb(0, 0, 0); font-family: helvetica, arial,
sans-serif; font-size: 13px;">
spherical</div>
<div style="color: rgb(0, 0, 0); font-family: helvetica, arial,
sans-serif; font-size: 13px;">
basis=aug-cc-pvtz</div>
<div style="color: rgb(0, 0, 0); font-family: helvetica, arial,
sans-serif; font-size: 13px;">
hf</div>
<div style="color: rgb(0, 0, 0); font-family: helvetica, arial,
sans-serif; font-size: 13px;">
orbital,2140.2</div>
<div style="color: rgb(0, 0, 0); font-family: helvetica, arial,
sans-serif; font-size: 13px;">
{mcscf</div>
<div style="color: rgb(0, 0, 0); font-family: helvetica, arial,
sans-serif; font-size: 13px;">
start,2140.2</div>
<div style="color: rgb(0, 0, 0); font-family: helvetica, arial,
sans-serif; font-size: 13px;">
closed,3,0</div>
<div style="color: rgb(0, 0, 0); font-family: helvetica, arial,
sans-serif; font-size: 13px;">
occ,12,3</div>
<div style="color: rgb(0, 0, 0); font-family: helvetica, arial,
sans-serif; font-size: 13px;">
wf,24,2,0;state,2</div>
<div style="color: rgb(0, 0, 0); font-family: helvetica, arial,
sans-serif; font-size: 13px;">
wf,24,1,0;state,4</div>
<div style="color: rgb(0, 0, 0); font-family: helvetica, arial,
sans-serif; font-size: 13px;">
orbital,2141.2</div>
<div style="color: rgb(0, 0, 0); font-family: helvetica, arial,
sans-serif; font-size: 13px;">
}</div>
<div style="color: rgb(0, 0, 0); font-family: helvetica, arial,
sans-serif; font-size: 13px;">
</div>
<div style="color: rgb(0, 0, 0); font-family: helvetica, arial,
sans-serif; font-size: 13px;">
</div>
<div style="color: rgb(0, 0, 0); font-family: helvetica, arial,
sans-serif; font-size: 13px;">
symmetry,x</div>
<div style="color: rgb(0, 0, 0); font-family: helvetica, arial,
sans-serif; font-size: 13px;">
geometry={</div>
<div style="color: rgb(0, 0, 0); font-family: helvetica, arial,
sans-serif; font-size: 13px;">
O</div>
<div style="color: rgb(0, 0, 0); font-family: helvetica, arial,
sans-serif; font-size: 13px;">
}</div>
<div style="color: rgb(0, 0, 0); font-family: helvetica, arial,
sans-serif; font-size: 13px;">
spherical</div>
<div style="color: rgb(0, 0, 0); font-family: helvetica, arial,
sans-serif; font-size: 13px;">
basis={</div>
<div style="color: rgb(0, 0, 0); font-family: helvetica, arial,
sans-serif; font-size: 13px;">
spdf,O,vtz</div>
<div style="color: rgb(0, 0, 0); font-family: helvetica, arial,
sans-serif; font-size: 13px;">
s,1,0.0000001</div>
<div style="color: rgb(0, 0, 0); font-family: helvetica, arial,
sans-serif; font-size: 13px;">
}</div>
<div style="color: rgb(0, 0, 0); font-family: helvetica, arial,
sans-serif; font-size: 13px;">
hf</div>
<div style="color: rgb(0, 0, 0); font-family: helvetica, arial,
sans-serif; font-size: 13px;">
orbital,2142.2</div>
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sans-serif; font-size: 13px;">
</div>
<div style="color: rgb(0, 0, 0); font-family: helvetica, arial,
sans-serif; font-size: 13px;">
symmetry,x</div>
<div style="color: rgb(0, 0, 0); font-family: helvetica, arial,
sans-serif; font-size: 13px;">
geometry={</div>
<div style="color: rgb(0, 0, 0); font-family: helvetica, arial,
sans-serif; font-size: 13px;">
O1</div>
<div style="color: rgb(0, 0, 0); font-family: helvetica, arial,
sans-serif; font-size: 13px;">
O2 , O1 , R1</div>
<div style="color: rgb(0, 0, 0); font-family: helvetica, arial,
sans-serif; font-size: 13px;">
O3 , O1 , R2 , O2 , A</div>
<div style="color: rgb(0, 0, 0); font-family: helvetica, arial,
sans-serif; font-size: 13px;">
}</div>
<div style="color: rgb(0, 0, 0); font-family: helvetica, arial,
sans-serif; font-size: 13px;">
R1=2.409</div>
<div style="color: rgb(0, 0, 0); font-family: helvetica, arial,
sans-serif; font-size: 13px;">
R2=2.409</div>
<div style="color: rgb(0, 0, 0); font-family: helvetica, arial,
sans-serif; font-size: 13px;">
A=116.9 Degree</div>
<div style="color: rgb(0, 0, 0); font-family: helvetica, arial,
sans-serif; font-size: 13px;">
</div>
<div style="color: rgb(0, 0, 0); font-family: helvetica, arial,
sans-serif; font-size: 13px;">
{merge</div>
<div style="color: rgb(0, 0, 0); font-family: helvetica, arial,
sans-serif; font-size: 13px;">
orbital,2141.2</div>
<div style="color: rgb(0, 0, 0); font-family: helvetica, arial,
sans-serif; font-size: 13px;">
move,1.1,1.1,1.1</div>
<div style="color: rgb(0, 0, 0); font-family: helvetica, arial,
sans-serif; font-size: 13px;">
move,2.1,2.1,2.1</div>
<div style="color: rgb(0, 0, 0); font-family: helvetica, arial,
sans-serif; font-size: 13px;">
move,3.1,3.1,3.1</div>
<div style="color: rgb(0, 0, 0); font-family: helvetica, arial,
sans-serif; font-size: 13px;">
move,4.1,4.1,4.1</div>
<div style="color: rgb(0, 0, 0); font-family: helvetica, arial,
sans-serif; font-size: 13px;">
<div>
move,5.1,5.1,5.1</div>
<div>
move,6.1,6.1,6.1</div>
<div>
move,7.1,7.1,7.1</div>
<div>
move,8.1,8.1,8.1</div>
<div>
move,9.1,9.1,9.1</div>
<div>
move,10.1,10.1,10.1</div>
<div>
move,11.1,11.1,11.1</div>
<div>
move,12.1,12.1,12.1</div>
<div>
move,1.2,1.2,1.2</div>
<div>
move,2.2,2.2,2.2</div>
<div>
move,3.2,3.2,3.2</div>
<div>
orbital,2142.2</div>
<div>
add,5.1,5.1,13.1</div>
<div>
save,2143.2}</div>
<div>
</div>
<div>
</div>
<div>
I don't want to touch to my first molecular orbitals that is why i m
redefining them., and after with the add card i m adding my extra
orbital save in the record 2142.2</div>
<div>
unfortunalty that generat this error message:</div>
<div>
<div>
</div>
<div>
PROGRAM * MERGE Author: H.-J. Werner</div>
<div>
</div>
<div>
</div>
<div>
Molecular orbitals read from record 2141.2
Type=MCSCF/NATURAL (state averaged)</div>
<div>
</div>
<div>
</div>
<div>
Error in MERGE/ADD/MOVE: Basis dimension or offset not correct:
1 90 61</div>
<div>
</div>
</div>
</div>
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</p>
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font-size: 13px;">
==> i do understand that the problem must be the size of the basis
which is diferent in the output and the input (one orbital more in the
output than in the input). But i don t understand who to use the offset
(if the offset is usefull to fix this problem) or to define properly the
basis size.</p>
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font-size: 13px;">
</p>
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font-size: 13px;">
Maybe i m not even doing the right strategy for what i want to achieve.
Feel free to let me know!</p>
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font-size: 13px;">
</p>
<p style="font-family: helvetica, arial, sans-serif; color: rgb(0, 0, 0);
font-size: 13px;">
Thank you for your answers.</p>
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font-size: 13px;">
Best Regards</p>
<p style="font-family: helvetica, arial, sans-serif; color: rgb(0, 0, 0);
font-size: 13px;">
Aurelie Perveaux</p>
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font-size: 13px;">
------------------------------</p>
<p class="p1" style="font-family: helvetica, arial, sans-serif; color:
rgb(0, 0, 0); font-size: 13px;">
Laboratoire de Chimie Physique d'Orsay, Université de
Paris-Sud</p>
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rgb(0, 0, 0); font-size: 13px;">
Bâtiment349 - Campus d'Orsay</p>
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15, avenue Jean PERRIN</p>
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91405 Orsay Cedex</p>
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Tél : +33 (0) 1 69 15 75 75</p>
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Fax : +33 (0) 1 69 15 61 88</p>