»ó±æ! ȨÆäÀÌÁö »ó±æÀ̸¦ ¸¸³ª¿ä| ZanNavi's space
  ÇöÀçÀ§Ä¡ ► ZanNavi's space : Research : G94-ECP  

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1997-1999 @KAIST

Gaussian94¿¡¼­ »ç¿ëµÇ´Â ECP ¸¸µå´Â ¹æ¹ý


Gaussian94¿¡¼­ ChristiansenÀÇ Effective Core Potential(ECP)¸¦ »ç¿ëÇÏ°íÀÚ ÇÒ¶§ inputÆÄÀÏÀ» ÀÛ¼ºÇÏ´Â ¹æ¹ý¿¡ ´ëÇØ ¼³¸íÇØ ³õ¾Ò´Ù.

  1. ECP Ã¥ ã¾Æº¸±â
    ¸ÕÀú ·¦»ç¶÷ÀÌ¸é ´©±¸³ª °®°í ÀÖ´Â ECPÃ¥À» »ìÆ캻´Ù. ±× Ã¥Àº ´ÙÀ½ÀÇ ³í¹®À» ¹­¾î³õÀº °ÍÀÌ´Ù.
    • J. Chem. Phys. 82(6), 2664(1985).
    • J. Chem. Phys. 84(12), 6840(1986).
    • J. Chem. Phys. 87(5), 2812(1987).
    • J. Chem. Phys. 93(9), 6654(1990).

  2. ecpgtf ÆÄÀÏ »ìÆ캸±â
    core¸¦ ¾îµð±îÁö Æ÷ÇÔÇÒ °ÍÀΰ¡¸¦ °áÁ¤ÇÑ´Ù. core¸¦ ¸¹ÀÌ Æ÷ÇÔÇÏ¸é ´ç¿¬È÷ basis°¹¼ö´Â ÁÙ¾îµç´Ù. ±×´ÙÀ½, ecpgtf¶ó´Â ÆÄÀÏ¿¡¼­ ÇÊ¿äÇÑ AREP ºÎºÐÀ» µû¿Â´Ù. (AREP - Average Relativistic Effective core Potential)
    ecpgtfÆÄÀÏÀÇ Çü½ÄÀº ´ÙÀ½°ú °°´Ù.
    BROMINE GTF AREP 7  <--- valence ÀüÀÚ °³¼ö
        4   28    0    1    0    0
        |    |
        |    +-- core ÀüÀÚ °³¼ö
        +------- core ó¸®ÇÑ orbitalÁß max_l + 2
    

  3. G94 input ÆÄÀÏ ¸¸µå´Â ¹æ¹ý
    À§¿¡¼­ µû¿Â ºÎºÐÀ» G94¿¡¼­ »ç¿ëÇÒ¼ö ÀÖµµ·Ï ¼öÁ¤ÇؾßÇÑ´Ù. basis´Â genÀ̶ó°í ÀÔ·ÂÇÏ°í pseudo=read ¿É¼ÇÀ» ÁöÁ¤ÇÑ´Ù. geometry¸¦ ÀÔ·ÂÇÑÈÄ ÇÑÄ­ ¶ç°í basis¸¦ ÀÔ·ÂÇÑ´Ù. atom°ú atom»çÀÌ¿¡´Â ****¸¦ ÀÔ·ÂÇÏ°í ºóÄ­Àº ¾ø¾î¾ß ÇÑ´Ù. basisÀÔ·ÂÀÌ ³¡³µÀ¸¸é ****¸¦ ÀÔ·ÂÇÏ°í ÇÑÄ­ ¶è´Ù. ÀÌÁ¦ ecpºÎºÐÀ» ÀÔ·ÂÇÑ´Ù. atom°ú atom»çÀÌ¿¡´Â ¶ç¿ìÁö¸»°í ±×³É ºÙ¿© ½á¾ß ÇÑ´Ù. ¾Æ·¡¿¡ ÇϳªÀÇ ¿¹¸¦ »ìÆ캸¾Ò´Ù.
    #N RHF/gen pseudo=read opt=z-matrix
           ^^^ ^^^^^^^^^^^  <-- ECP¸¦ »ç¿ëÇÑ´Ù°í ¾Ë·ÁÁØ´Ù.
    CBr4 - RHF optimization with ECP(added polarization only)
    
    0 1
    C
    Br 1 R1
    Br 1 R1 2 109.4712
    Br 1 R1 2 109.4712 3  120.0
    Br 1 R1 2 109.4712 3 -120.0
    
    R1=1.931
    
    C 0  <-- G94 input¿¡¼­ gfinput¿É¼ÇÀ» »ç¿ëÇÏ¸é ¾Æ·¡¿Í °°ÀÌ basis°¡
    | |      Ãâ·ÂµÈ´Ù. CÀÇ °æ¿ì´Â 6-311GÀÌ´Ù.
    | +----- ¹«Á¶°Ç 0À¸·Î ³¡³ª¾ßÇÑ´Ù.
    +------- ÀÌ·¸°Ô ÇÏ¸é ¸ðµç C atom¿¡ ¾Æ·¡ÀÇ basis¸¦ ¾²°Ú´Ù´Â ¶æ.
             ƯÁ¤ÇÑ atomÀ» ÁöÁ¤ÇÏ·Á¸é "C1" ¶Ç´Â "1"¿Í °°ÀÌ ÁöÁ¤ÇØÁØ´Ù.
     S    6 1.00
          |
          +--- GTFÀÇ °¹¼ö
      0.4563240000D+04  0.1966650000D-02
      0.6820240000D+03  0.1523060000D-01
      0.1549730000D+03  0.7612690000D-01
      0.4445530000D+02  0.2608010000D+00
      0.1302900000D+02  0.6164620000D+00
      0.1827730000D+01  0.2210060000D+00
     SP   3 1.00
      0.2096420000D+02  0.1146600000D+00  0.4024870000D-01
      0.4803310000D+01  0.9199990000D+00  0.2375940000D+00
      0.1459330000D+01 -0.3030680000D-02  0.8158540000D+00
     SP   1 1.00
      0.4834560000D+00  0.1000000000D+01  0.1000000000D+01
     SP   1 1.00
      0.1455850000D+00  0.1000000000D+01  0.1000000000D+01
    ****  (atom»çÀÌ¿¡´Â ****, ¶Ç´Â ++++·Î Ç¥½Ã)
    Br 0
    ! valence basis (4s 4p)  <-- ÁÖ¼®¿¡ ¹Ýµå½Ã ³Ö¾îÁÖ´Â°Ô ÁÁ´Ù.
     S    1 1.00          --+
      1.380     1.000000    |
     S    1 1.00            | <-- GTF¸¦ uncontraction½ÃŲ ÇüÅÂÀÌ´Ù.
      0.5223    1.000000    |
     S    1 1.00            |
      0.1727    1.000000  --+
     P    1 1.00
      2.537     1.000000
     P    1 1.00
      0.4497    1.000000
     P    1 1.00
      0.1396    1.000000
        |          |
        |          +--- Coefficient
        +-------------- Exponent
    ****
    
    (ECP¸¦ ½ÃÀÛÇÒ¶§´Â ÇÑÁÙÀ» ¶ç¿ì´Â °Í¿¡ ÁÖÀÇ !!!)
    Br 0    ! ecp - valence (4s 4p) : AREP without SO from P. A. Christiansen
    |  |    |
    |  |    +-- ÁÖ¼®À» ²À ³Ö¾îÁÖ¾î¶ó.
    |  +-- ¹«Á¶°Ç 0À¸·Î ³¡³ª¾ß ÇÑ´Ù.
    +----- ¸ðµç Br¿¡¼­ ¾Æ·¡ basis¸¦ »ç¿ë.
    Christiansen 3 28  <-- "ÁÖ¼®" "core¿¡¼­ max_l + 1" "core ÀüÀÚ °³¼ö" 
    F  <-- °¡Àå Å« l°ªÀÌ ¸ÕÀú ³ª¿Àµµ·Ï ¼öÁ¤ÇÑ´Ù.
        5  <-- 5°³ÀÇ GTF·Î ±¸¼ºµÈ´Ù. 
             2        1.4019000530       -0.6896219850
             2        3.6019999981       -8.9032983780
             2        8.9670000076      -33.9854011536
             2       28.1352005005      -74.1175994873
             1       83.3179016113      -19.7025318146
    S-F  <-- S-FÀÎÁ¡¿¡ ÁÖÀÇ, ecpgtf¿¡¼­ ÇÊ¿ä¾ø´Â ºÎºÐÀº Áö¿î´Ù.
        6
             2        1.8459999561       39.5545272827
             2        2.1168000698     -127.3270645142
             2        2.7039000988      226.2247009277
             2        3.4514000416     -137.2777252197
             1        5.1803002357       34.8783416748
             0       23.0345001221        3.1634960175
    P-F
        6
             2        2.3764998913      -72.4140396118
             2        2.8199999332      241.8760070801
             2        3.7950000763     -289.8726806641
             2        5.2059998512      193.8617553711
             1       14.6969995499       11.5478553772
             0       14.2891998291        5.4014458656
    D-F
        6
             2        1.2216000557      -42.9215507507
             2        1.4061000347      132.8426971436
             2        1.7967000008     -190.2140808105
             2        2.2992999554      130.4933776855
             1        6.9686999321        9.6588659286
    (´Ù¸¥ ¿øÀÚ°¡ ÀÖÀ¸¸é »çÀ̸¦ ¶çÁö¸»°í °è¼Ó ºÙÀδÙ.)
    
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