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<p>Dear Columbus users, <br>
<br>
Fortunately, I discovered the cause of the <span>non-orthonormality</span> of the orbitals. By performing some tests, I realized that it was a geometry effect. With an apropriate geometry, the calculation has been running very well.
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Thank you for your suggestions, <br>
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<p>Filipe Belarmino. <br>
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Departamento de Química. <br>
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<p>Universidade Federal da Paraíba. <br>
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<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>De:</b> Filipe Belarmino <filipebelima52@hotmail.com><br>
<b>Enviado:</b> segunda-feira, 7 de agosto de 2017 22:56<br>
<b>Para:</b> columbus@lists.osc.edu<br>
<b>Assunto:</b> MSCSCF error</font>
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<p>Dear Columbus users, </p>
<p><br>
I have tried to do a MR-CISD single-point calculation with Cs <span style="font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols; font-size:16px">
symmetry </span> (two DRTs and four states). I got the following error: </p>
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<p>-------------------------\\-----------------------------------<br>
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<div>*** End of DALTON calculation ***</div>
<div>end of mcdrt</div>
<div>end of mcuft</div>
<div>end of mcdrt</div>
<div>end of mcuft</div>
<div> bummer (fatal):orthos: k= 11</div>
<div>bummer</div>
<div><span style="font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols; font-size:16px">-------------------------\\-----------------------------------</span></div>
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By verifying the files, I know that the aforementioned error is due to the fail of the MCSCF step. How can I fix this error? <br>
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<span>Grateful for your attention,</span>
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<p>Filipe Belarmino. <br>
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