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<p>Dear Molpro users,<br>
</p>
<p><br>
</p>
<p>I have been trying to change the scaling factor for the one-electron operator for the delta function and overlapping integral for testing. I have tried various way that I can think to change the values, and t<span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px; background-color: rgb(255, 255, 255);">hese
attempts did not work.</span> I am using Molpro 2012.1<br>
</p>
<p><br>
</p>
<p>Here is my input file and some of the output file that indicate the error for illegal operator:<br>
</p>
<div>***</div>
<div>memory,125,m</div>
<div>geomtype=xyz</div>
<div>geometry={2</div>
<div>use xyz coordinates</div>
<div>H1, 0.0000000000000, 0.0000000000000, 0.3833888879205</div>
<div>H2, 0.0000000000000, 0.0000000000000, -0.3833888879205}</div>
<div><br>
</div>
<div>set,sewprop=0</div>
<div>gexpec,delta,,,,0.3833888879205,,factor=1 ! trying to see if using equal sign with values would work or no<br>
</div>
<div>gexpec,delta,,,,0.72450000,,1 ! the default value is 1, and trying to see if using default value would bring up the error message<br>
</div>
<div>gexpec,delta,,,,0.82450000,,0.1 ! trying to set the value by using the format given in the manual <br>
</div>
<div>gexpec,ov,,,,,0.2 ! trying to see if just using one comma before factor would work or not<br>
</div>
<div>gexpec,ov,,,,,,factor=0.02<br>
</div>
<div><br>
</div>
<div>gthresh, energy=1.d-6, twoint=1.d-12, zero=1.d-12, coeff=1.d-4, oneint=1.d-12</div>
<div>accu[racy]=10 !depands on gthresh energy</div>
<div><br>
</div>
<div>! define the basis set of hydrogen in aug-cc-pV5z</div>
<div>basis={</div>
<p><br>
</p>
<div>! HYDROGEN (9s,5p,4d,3f,2g) -> [6s,5p,4d,3f,2g]</div>
<div>! HYDROGEN (8s,4p,3d,2f,1g) -> [5s,4p,3d,2f,1g]</div>
<div>! HYDROGEN (1s,1p,1d,1f,1g)</div>
<div>s, H , 402.0000000, 60.2400000, 13.7300000, 3.9050000, 1.2830000, 0.4655000, 0.1811000, 0.0727900, 0.0207000</div>
<div>c, 1.4, 0.0002790, 0.0021650, 0.0112010, 0.0448780</div>
<div>c, 5.5, 1<br>
</div>
<div>c, 6.6, 1</div>
<div>c, 7.7, 1</div>
<div>c, 8.8, 1</div>
<div>c, 9.9, 1</div>
<div>p, H , 4.5160000, 1.7120000, 0.6490000, 0.2460000, 0.0744000</div>
<div>c, 1.1, 1</div>
<div>c, 2.2, 1</div>
<div>c, 3.3, 1</div>
<div>c, 4.4, 1</div>
<div>c, 5.5, 1</div>
<div>d, H , 2.9500000, 1.2060000, 0.4930000, 0.1560000</div>
<div>c, 1.1, 1</div>
<div>c, 2.2, 1</div>
<div>c, 3.3, 1</div>
<div>c, 4.4, 1</div>
<div>f, H , 2.5060000, 0.8750000, 0.2740000</div>
<div>c, 1.1, 1</div>
<div>c, 2.2, 1</div>
<div>c, 3.3, 1</div>
<div>g, H , 2.3580000, 0.5430000</div>
<div>c, 1.1, 1</div>
<div>c, 2.2, 1</div>
<div>}<br>
</div>
<p><br>
</p>
<div>hf</div>
<div>{matrop</div>
<div>load,H0,H0</div>
<div>load,chargedensity,Density[,charge]</div>
<div>print H0</div>
<div>print chargedensity}<br>
</div>
<div></div>
<div>{ccsd(t);wf,2,1,0}</div>
<div>---</div>
<div><br>
<div>**********************************************************************************************************************************</div>
<div> SETTING GEOMTYPE = XYZ</div>
<div><br>
</div>
<div>Geometry recognized as XYZ</div>
<div><br>
</div>
<div> SETTING SEWPROP = 0.00000000</div>
<div><br>
</div>
<div> ?ERROR IN EXPEC_INP: ILLEGAL OPERATOR :1</div>
<div><br>
</div>
<div> ?ERROR IN EXPEC_INP: ILLEGAL OPERATOR :1</div>
<div><br>
</div>
<div> ?ERROR IN EXPEC_INP: ILLEGAL OPERATOR :0.1</div>
<div><br>
</div>
<div> ?ERROR IN EXPEC_INP: ILLEGAL OPERATOR :0.2</div>
<div><br>
</div>
<div> ?ERROR IN EXPEC_INP: ILLEGAL OPERATOR :0.02</div>
<div><span style="color: rgb(255, 0, 0);">(Base on these message, all of the inputs are illegal)</span><br>
</div>
<div>...<br>
</div>
<div>...<br>
</div>
<div>...</div>
<div>
<div><br>
</div>
<div>OPERATOR DM FOR CENTRE 0 COORDINATES: 0.000000 0.000000 0.000000 FACTOR: 0.100000E+01<br>
</div>
<div>OPERATOR DELTA FOR CENTRE 0 COORDINATES: 0.000000 0.000000 0.000000 FACTOR: 0.100000E+01<br>
</div>
<div>OPERATOR OV FOR CENTRE 0 COORDINATES: 0.000000 0.000000 0.000000 FACTOR: 0.100000E+01</div>
<div>OPERATOR LZ FOR CENTRE 0 COORDINATES: 0.000000 0.000000 0.000000 FACTOR: 0.100000E+01</div>
<div>OPERATOR LZLZ FOR CENTRE 0 COORDINATES: 0.000000 0.000000 0.000000 FACTOR: 0.100000E+01<br>
</div>
<span style="color: rgb(255, 0, 0); text-decoration: none solid rgb(255, 0, 0);">(base on these message, the factors are still the default values)</span><br>
</div>
...<br>
</div>
<div>...<br>
</div>
<div>...<br>
</div>
<div><br>
</div>
<div>
<div>OPERATOR DELTA FOR CENTRE 0 COORDINATES: 0.000000 0.000000 0.383389 FACTOR: 0.100000E+01</div>
<div><br>
</div>
<div>Operator origin 0.00000000 0.00000000 0.38338889</div>
<div>!RHF expec <1.1|DELTA(0)|1.1> 0.299459033712</div>
<div><br>
</div>
<div><br>
</div>
<div>OPERATOR DELTA FOR CENTRE 0 COORDINATES: 0.000000 0.000000 0.724500 FACTOR: 0.100000E+01</div>
<div><br>
</div>
<div>Operator origin 0.00000000 0.00000000 0.72450000</div>
<div>!RHF expec <1.1|DELTA(0)|1.1> 0.420856013127</div>
<div><br>
</div>
<div><br>
</div>
<div>OPERATOR DELTA FOR CENTRE 0 COORDINATES: 0.000000 0.000000 0.824500 FACTOR: 0.100000E+01</div>
<div><br>
</div>
<div>Operator origin 0.00000000 0.00000000 0.82450000</div>
<div>!RHF expec <1.1|DELTA(0)|1.1> 0.334881815273</div>
<div><br>
</div>
<div>Operator origin 0.00000000 0.00000000 0.00000000</div>
<div>!RHF expec <1.1|OV(0)|1.1> 2.000000000000</div>
<div><br>
...<br>
</div>
<div>...<br>
</div>
<div>...<br>
</div>
<div><br>
</div>
Thanks,<br>
</div>
<div><br>
</div>
<div>Hua-Kuang<br>
</div>
<p><br>
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