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Dear Diwaker,
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<div>you might want to check your basis set and/or geometry since it appears you have many small eigenvalues. Either some bond lengths</div>
<div>are abnormally short (have you checked your units?) or you have some very diffuse functions in your basis.</div>
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<div>best,</div>
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<div>-Kirk</div>
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<div>On May 1, 2013, at 1:51 AM, diwaker kumar <<a href="mailto:diwakerphysics@gmail.com">diwakerphysics@gmail.com</a>> wrote:</div>
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<div>Dear molrpo users..<br>
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i want to calculate reaction energy for some reaction at CCSD(T) level, but i am getting the following error at the output<br>
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<br>
Eigenvalues of metric<br>
<br>
1 0.469E-08 0.871E-08 0.141E-07 0.215E-07 0.232E-07 0.283E-07 0.450E-07 0.612E-07<br>
2 0.154E-05 0.423E-05 0.658E-05 0.912E-05 0.117E-04 0.185E-04 0.232E-04 0.248E-04<br>
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ERROR: BASIS LINEARLY DEPENDENT OR WRONG S<br>
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The current threshold for the smallest tolerated eigenvalue of S is 1.0D-08<br>
<br>
This threshold can be changed with GTHRESH,THROVL=value, but values smaller than 1.d-8<br>
are normally not recommended and can cause numerical problems.<br>
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can any body suggest me how to get rid of it.. i choose different values but error remains the same<br>
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thanks in advance for kind suggestions and help<br>
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<div>thanks <br>
yours sincerely<br>
Diwaker<br>
Research Scholar<br>
School of Basic sciences<br>
Indian Institute of technology Mandi(H.P)<br>
+919736660660<br>
Email Id-:<br>
<a href="mailto:diwakerphysics@gmail.com" target="_blank">diwakerphysics@gmail.com</a><br>
<a href="mailto:diwakerphysics@yahoo.in" target="_blank">diwakerphysics@yahoo.in</a><br>
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