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luqing6879

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[求助] RHF not converged

Hi all:

I am calculating the potential energy surface (PES) for a three atomic radical (CCAs). The grid for the PES consists of 50 points. The job ceased at the 24th point saying the RHF not converged.

What could be the problem and how to fix it? Any suggestions or help are greatly appreciated.

Below is part of my input file:

{multi;occ,21,7;wf,45,1,1;start,3100.2+guess(k);orbital,3100.2+k}
{rhf;occ,18,5;closed,17,5;wf,45,1,1;start,3100.2+k}
{uccsd(t);occ,18,5;closed,17,5;wf,45,1,1}
E(k)=energy

[ Last edited by luqing6879 on 2012-10-30 at 07:33 ]

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luqing6879

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应助: 8 (幼儿园)
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注册: 2008-09-28
专业: 理论和计算化学

Updated:

I include the closed card explicitly and the convergence is reached.

Is this meaning that for the radicals, we should not leave the closed card as default?

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