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Hello everyone, Hope everything is going well. I am trying to run a simple MRCI-SD calculation with a modified basis. I am facing the following orthonormality of orbitals problem in tran.x run. (from
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Hello everyone,</div>
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Hope everything is going well.</div>
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I am trying to run a simple MRCI-SD calculation with a modified basis. I am facing the following orthonormality of orbitals problem in
<i>tran.x</i> run.</div>
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(from <i>runc.error</i> file and <i>WORK/tranls</i> file)</div>
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<i><b>chkmo: some of the orbitals are not orthonormal. nerr= 3</b></i>
<div><i><b> bummer (fatal):chkmo: ortopt=0, nerr=3</b></i></div>
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<div><span style="background-color:rgb(255, 255, 255);display:inline !important">I have used this basis set in other packages (OpenMolcas) to perform CASPT2 type calculation and it runs fine. I am not sure what I am missing here (conceptually or technically)
or is there anything special that needs to be done?</span></div>
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<div>Calculation files alongside modified basis sets files (<i>X.bas, N.bas</i>) attached in Drive: (<a href="https://urldefense.com/v3/__https://drive.google.com/file/d/1NN9lBr37IzxdovdmnbEC6tBALENHXPTk/view?usp=sharing__;!!KGKeukY!2G2uTGJkesZ-c0AgangvPlCkFFWB0mMbM1l7cZtIuyFI1VFgJ_QJAwT_rmeqE-b8MXmrMJk8NP3K9F4VLZEWuQ$" id="LPlnk259650">https://drive.google.com/file/d/1NN9lBr37IzxdovdmnbEC6tBALENHXPTk/view?usp=sharing</a>)</div>
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<div><span style="background-color:rgb(255, 255, 255);display:inline !important">Please let me know. Thanks,
<div>Soubhik</div>
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