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Date: Thu, 18 May 2006 07:00:00 +0200
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Forum: ADF and ADF-GUI discussions

Topic: STEIN failure in EXCITATIONS job

Link	Post Time	Author	Message Excerpt
154	17 May 2006, 01:05 PM CEST	rpd	Hi, I'm trying to calculate the electronic spectrum of a Cr(III) complex (~40 atoms, one Cr atom). My input includes the following keywords excitations lowest 150 allowed iterations 3 (some former jobs didn't include this) end modifyexcitation useoccrange -0.280 -0.170 usevirtrange -0.145 -0.080 end The jobs (more than one attempt) always end with the message ADF EXIT called internal failure STEIN which is printed after the third/fourth iteration within Davidson method and there is no information about transition energies, oscillator strengths, etc. How can I complete the job? What is the source of that error? Thanks in advance, Reinaldo

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Received on 2006-05-18 07:00:00