<![if!supportEmptyParas]><![endif]> <o:p></o:p>: , . , , , , .
<![if!supportEmptyParas]><![endif]> <o:p></o:p> <SPAN style="COLOR: blue">Force fild</SPAN><SPAN style="COLOR: purple"> </SPAN> (<SPAN style="COLOR: blue"> </SPAN>)<SPAN style="COLOR: purple"> - </SPAN> . (MM+, AMBER, BIO+, OPLS), .
<![if!supportEmptyParas]><![endif]> <o:p></o:p> MM+ . , , , , , . , <SPAN style="COLOR: blue">Options</SPAN> <SPAN style="COLOR: blue"> </SPAN>.
AMBER . , , . , , .
BIO+ AMBER.
<![if!supportEmptyParas]><![endif]> <o:p></o:p> OPLS . AMBER, .
<SPAN style="FONT-SIZE: 14pt; COLOR: #993300; mso-bidi-font-size: 12.0pt"> MM+ Options<o:p></o:p></SPAN>
+ .
<o:p></o:p>
<SPAN style="COLOR: navy">Electrostatics</SPAN> (<SPAN style="COLOR: navy"></SPAN>) .
<SPAN style="COLOR: navy">Bond dipoles</SPAN> . MM+.
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<SPAN style="COLOR: navy">Atomic charges</SPAN> . () <SPAN style="COLOR: blue">Build</SPAN>, <SPAN style="COLOR: blue">Set Charge</SPAN> ab initio , .
<SPAN style="COLOR: navy">Cutoffs</SPAN> (<SPAN style="COLOR: navy"></SPAN>) .
<SPAN style="COLOR: navy">Switched</SPAN><SPAN style="mso-bidi-font-size: 10.0pt"> </SPAN> <SPAN style="COLOR: blue"> Periodic Box</SPAN> (<SPAN style="COLOR: blue"> </SPAN>). , . HyperChem <SPAN style="COLOR: navy">Switched</SPAN> (<SPAN style="COLOR: blue">Inner</SPAN>) (<SPAN style="COLOR: blue">Outer</SPAN>) (<SPAN style="COLOR: blue">Spheres</SPAN>).
<SPAN style="COLOR: navy">None</SPAN>. .
<SPAN style="COLOR: navy">Shifted</SPAN> , 0 . 0.
<SPAN style="COLOR: navy">Outer radius</SPAN><SPAN style="mso-bidi-font-size: 10.0pt"> </SPAN> <SPAN style="COLOR: navy">Switched</SPAN> <SPAN style="COLOR: navy">Shifted</SPAN> , 0. 4 , . .
<SPAN style="COLOR: navy">Inner radius</SPAN> <SPAN style="COLOR: navy">Switched cutoffs</SPAN>. . 4 , <SPAN style="COLOR: blue"> </SPAN>, , 0. , <SPAN style="COLOR: navy">Cutoffs</SPAN> , .
<SPAN style="FONT-SIZE: 14pt; COLOR: #993300; mso-bidi-font-size: 12.0pt"> (Force Field Options Dialog Box)<o:p></o:p></SPAN>
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AMBER, BIO+ OPLS. HyperChem , <SPAN style="COLOR: navy">Cutoffs</SPAN>, <SPAN style="COLOR: green">Registry</SPAN> <SPAN style="COLOR: green">chem..ini</SPAN> .
<![if!supportEmptyParas]><![endif]> <o:p></o:p> <SPAN style="COLOR: navy">Dielectric permittivity (epsilon)</SPAN> <SPAN style="mso-bidi-font-size: 10.0pt"> </SPAN> (<SPAN style="COLOR: navy"> </SPAN>).<SPAN style="COLOR: navy"> </SPAN> <SPAN style="COLOR: navy">Constant</SPAN> ( <SPAN style="COLOR: navy"></SPAN> ) <SPAN style="COLOR: navy">Distance dependent</SPAN> ( <SPAN style="COLOR: navy"> </SPAN> ) , , ( ).
<SPAN style="COLOR: navy">Constant</SPAN> ( <SPAN style="COLOR: navy"></SPAN> ). <SPAN style="mso-bidi-font-size: 10.0pt"> </SPAN> <SPAN style="COLOR: blue"> </SPAN>. , , .
<SPAN style="COLOR: navy">Distance dependent </SPAN> ( <SPAN style="COLOR: navy"> </SPAN> ). . . OPLS. , , .
<SPAN style="COLOR: navy">Constant</SPAN> (<SPAN style="COLOR: navy">epsilon</SPAN>)=( ) * ( (<SPAN style="COLOR: navy">Scale factor</SPAN>)). <SPAN style="COLOR: navy">Distance dependent</SPAN> (<SPAN style="COLOR: navy">epsilon</SPAN>)=( ) * ( (<SPAN style="COLOR: navy">Scale factor</SPAN>)) * ( ). >=1. 1, .
<SPAN style="COLOR: navy"><![if!supportEmptyParas]><![endif]> <o:p></o:p></SPAN><SPAN style="COLOR: navy">14 Scale factor </SPAN>(<SPAN style="COLOR: navy"> 1-4</SPAN>) , , .
<SPAN style="COLOR: navy"> Electrostatic </SPAN>(<SPAN style="COLOR: navy"></SPAN>) , . 0 1. AMBER OPLS 0.5, BIO+ 1.0, 0.5 0.4 .
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<SPAN style="COLOR: navy"> </SPAN><SPAN lang=EN-US style="COLOR: navy; mso-ansi-language: EN-US">V</SPAN><SPAN style="COLOR: navy">an-der-Waals </SPAN> ( <SPAN style="COLOR: navy">--</SPAN> ) -- , , 0 1. AMBER 0.5, OPLS 0.125, BIO+ - 1.0.
<SPAN style="COLOR: navy">Cutoffs</SPAN> <SPAN style="COLOR: navy"> </SPAN>(<SPAN style="COLOR: navy"></SPAN>) , . , <SPAN style="COLOR: blue">Periodic Box</SPAN>.
<SPAN style="FONT-SIZE: 16pt; mso-bidi-font-size: 13.5pt">6.2.<o:p></o:p></SPAN><SPAN style="FONT-SIZE: 16pt; COLOR: #993300; mso-bidi-font-size: 13.5pt">
(Semi-empirical)<o:p></o:p></SPAN>
HyperChem : , -, <SPAN style="COLOR: blue">Setup</SPAN>.
<SPAN style="COLOR: blue">Compute</SPAN>. . , : ; ; , . . , HyperChem , , .
HyperChem , , , INDO (Intermediate Neglecting of Differential Overlap) (. ) , .
HyperChem , . , , . , , , <SPAN style="COLOR: blue">Select</SPAN>, , <SPAN lang=EN-US style="COLOR: blue; mso-ansi-language: EN-US">Setup</SPAN> <SPAN lang=EN-US style="mso-ansi-language: EN-US"> </SPAN><SPAN style="mso-ansi-language: EN-US"> <SPAN lang=EN-US style="COLOR: blue">Compute</SPAN> <SPAN lang=EN-US>. </SPAN></SPAN> , , . (, , , <SPAN style="COLOR: blue">Select</SPAN>. , <SPAN style="COLOR: blue">Molecules</SPAN> <SPAN style="COLOR: teal">L-</SPAN>, , <SPAN style="COLOR: blue">Extend to sp3</SPAN> <SPAN style="COLOR: blue">Select</SPAN>, , . HyperChem - , . .
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<![if!supportEmptyParas]><![endif]> <o:p></o:p>
(Extended Huckel) () - . (SCF) <o:p></o:p>
<![if!supportEmptyParas]><![endif]> <o:p></o:p>
CNDO (Complete Neglect of Differential Overlap, ) SCF. , .
<![if!supportEmptyParas]><![endif]> <o:p></o:p>
INDO (Intermediate Neglect of Differential Overlap, ) CNDO . , . SCF .
<![if!supportEmptyParas]><![endif]> <o:p></o:p>
MINDO3 (Modified INDO, version 3, INDO, 3) INDO. . , . SCF .
<![if!supportEmptyParas]><![endif]> <o:p></o:p>
MNDO MINDO3, . , 1- 2- ( ). . SCF .
<![if!supportEmptyParas]><![endif]> <o:p></o:p>
AM1 MNDO. . , 1 2 . , , MNDO, , , . , , . SCF.
<![if!supportEmptyParas]><![endif]> <o:p></o:p>
PM3 AM1. PM3 AM1 . PM3 . , PM3 , AM1. PM3 , , . SCF.
<![if!supportEmptyParas]><![endif]> <o:p></o:p>
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ZINDO/1 INDO, , . INDO/1, . ZINDO/1 , .
<![if!supportEmptyParas]><![endif]> <o:p></o:p>
ZINDO/S INDO, (CI) . , .
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. ( ).
<![if!supportEmptyParas]><![endif]> <o:p></o:p>
, . , , , HyperChem . , , , . , . , , .
<SPAN style="mso-bidi-font-size: 10.0pt"> <o:p></o:p></SPAN>
<SPAN style="FONT-SIZE: 14pt; COLOR: #993300; mso-bidi-font-size: 13.5pt"> <o:p></o:p></SPAN>
<SPAN style="COLOR: #993300"> </SPAN> <SPAN style="COLOR: #993300"><o:p></o:p></SPAN>
.
<![if!supportEmptyParas]><![endif]> <o:p></o:p>
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<SPAN style="COLOR: navy">Total charge </SPAN>(<SPAN style="COLOR: navy"> </SPAN>) . - .
<SPAN style="COLOR: navy">S</SPAN><SPAN lang=EN-US style="COLOR: navy; mso-ansi-language: EN-US">p</SPAN><SPAN style="COLOR: navy">in multiplicity </SPAN>(<SPAN style="COLOR: navy"> </SPAN>) 2S+1, S . , 1/2. () , 1. () () 2 3 . 1 6.
<SPAN style="COLOR: navy">Huckel constant </SPAN>(<SPAN style="COLOR: navy"> </SPAN>) . 1.75. , .
<SPAN style="COLOR: navy">Unweightet constant </SPAN> ( <SPAN style="COLOR: navy"> </SPAN> ) , .
<SPAN style="COLOR: navy">Weight diffuseness </SPAN> ( <SPAN style="COLOR: navy"> </SPAN> ) , , , .
<SPAN style="COLOR: navy">d</SPAN> <SPAN style="COLOR: navy">-orbitals on </SPAN>(<SPAN style="COLOR: navy">d</SPAN> <SPAN style="COLOR: navy">-</SPAN>) d - Si, P, S, Cl.
<SPAN style="COLOR: navy">Scale factor </SPAN>(<SPAN style="COLOR: navy"> </SPAN>) (- -) ( . <SPAN lang=EN-US style="mso-ansi-language: EN-US">HyperChem</SPAN> <SPAN lang=EN-US style="mso-ansi-language: EN-US"> Computation Chemistry, Theory and Methods</SPAN> <SPAN lang=EN-US style="mso-ansi-language: EN-US">).<o:p></o:p></SPAN>
<SPAN lang=EN-US style="mso-ansi-language: EN-US"><![if!supportEmptyParas]><![endif]> <o:p></o:p></SPAN>
<SPAN style="COLOR: #993300"> <o:p></o:p></SPAN>
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, ( ), .
<SPAN style="COLOR: navy">Charge and Spin<o:p></o:p></SPAN>
<SPAN style="COLOR: navy"> Total charge </SPAN>(<SPAN style="COLOR: navy"> </SPAN>) . - .
<SPAN style="COLOR: navy"> S</SPAN><SPAN lang=EN-US style="COLOR: navy; mso-ansi-language: EN-US">p</SPAN><SPAN style="COLOR: navy">in multiplicity </SPAN>(<SPAN style="COLOR: navy"> </SPAN>) 2S+1, S . , ½. () , 1. () () 2 3 . 1 6.<![if!supportEmptyParas]><![endif]> <o:p></o:p>
<SPAN style="COLOR: navy">State </SPAN>(<SPAN style="COLOR: navy"></SPAN>). .
<SPAN style="COLOR: navy"> Lowest </SPAN>(<SPAN style="COLOR: navy"></SPAN>) , .
<SPAN style="COLOR: navy"> Next Lowest </SPAN>(<SPAN style="COLOR: navy"> </SPAN>) , .