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luqing6879ľ³æ (ÖøÃûдÊÖ)
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RHF not converged
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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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2Â¥2012-10-30 07:53:40














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