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fwang2011

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专业: 凝聚态物性 II ：电子结构

[求助] how to prepare the long chain input & how to get the optimized structure

I'm very new to GAMESS.

I'm learning how to work w/ GAMESS. Here are my two questions.
(1) how to get the resulting structure after optimization on an input

Everytime when I read in the *.dat by MacMolPlt, I only see the very
initial input. But I want to view the optimized structure.

How to do it?

(2) I learned how to prepare a simple (in some sense, like h2o, ch4,
etc) structure by MacMolPlt, but I didn't find any hints on how to
prepare a chain structure, such as CH3(CH2)100CH3.

Any suggestions?

Thank you very much.

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1楼 2011-09-21 03:17:00

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lennylv

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【答案】应助回帖

You shall check the examples on gamess installed dir. there are 6 optimization examples for your reference.

good luck,
lenny

2楼2011-09-27 16:12:51

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