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

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1997-1999 @KAIST

KRHF input ¸¸µé±â


(input fileÀÇ À̸§Àº argosinÀ¸·Î µÇ¾îÀÖ´Ù°í °¡Á¤, shell script¸¦ º¸¸é¼­ Àû´çÈ÷ °íÄ¥¼ö ÀÖÀ» °ÍÀÌ´Ù.)
    ARGOSÀÇ input file : ARGOSIN
            output file : ARGOSLS
            labeled integral files : AOINTS, AOINTS2
    
°è»ê ¼ø¼­
  1. AREP °è»ê°ú G94ÀÇ °á°ú¿Í °°ÀºÁö ºñ±³. ¸¸¾à ´Ù¸£´Ù¸é REP°è»êÀº ÇÒ »ý°¢µµ ÇÏÁö¸»¶ó.
  2. AREPMO¸¦ Àо REP °è»ê¿¡ ÀÌ¿ëÇÑ´Ù. argosin¿¡¼­ KRHF SCF inputºÎºÐ Áß Ã³À½ ¼ýÀÚ¸¦ 1·Î ¹Ù²Û´Ù. ±×¸®°í °è»ê°á°ú·Î ³ª¿Â argosin.krmoutÀ» argosin.krmoinÀ¸·Î ¹Ù²Û´Ù. REP°è»ê¿¡¼­µµ AREPÀÇ MO¸¦ Àо °è»êÇÏ´Â °ÍÀÌ Á»´õ ³ªÀº °á°ú¸¦ ÁØ´Ù.
  3. Bond length(or angle)¸¦ º¯È­½ÃÄÑ°¡¸é¼­ scanÇÑ´Ù. °è»ê°á°ú·Î ³ª¿Â argosin.krmoutÀ» argosin.krmoinÀ¸·Î ¹Ù²Ù¾î¼­ ÀÌÀü¿¡ »ç¿ëµÈ °è»êÀÇ MO¸¦ Àд °ÍÀÌ »¡¸® °è»êµÇ¸ç Á»´õ ³ªÀº °á°ú¸¦ ÁØ´Ù. input file¿¡´Â ¼Ò¼öÁ¡ µÑ°ÀÚ¸®±îÁö º¯È­½ÃÄÑ°¡¸ç 3~4°³ÀÇ point¿¡¼­ °è»êÇÏ´Â °ÍÀÌ Àû´çÇÏ´Ù.
  4. Dunham analysis·Î fittingÇÑ´Ù. fitting°á°ú´Â ¼Ò¼öÁ¡ ¼¼Â°ÀÚ¸®±îÁö ¾ò´Â´Ù.
¿¹Á¦ inputÆÄÀÏÀ» º¸ÀÚ. KRHF´Â symmetry¸¦ ÀÌ¿ëÇÏÁö ¾ÊÀ¸¹Ç·Î (2)ÀÏºÎ¿Í (3)-(7)Ç׸ñÀº °ÅÀÇ ¹Ù²îÁö¾Ê°í »ç¿ëµÈ´Ù. symmetry¸¦ ÀÌ¿ëÇÏ´Â ¿ø·¡ÀÇ argos inputÀº argos.docÆÄÀÏÀ» ÂüÁ¶Ç϶ó.
  1. Àû´çÇÑ Á¦¸ñÀ» ºÙ¿©ÁØ´Ù.
    ---------------------------------------------------------------------------
    TlH
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  2. ù¹ø°ºÎÅÍ Â÷·Ê´ë·Î À̸§À» ºÙÀÌ¸é ´ÙÀ½°ú °°´Ù. KRHF¿¡¼­ Ç×»ó °°Àº °ªÀ¸·Î »ç¿ëµÇ´Â Ç׸ñ¿¡´Â #·Î Ç¥½ÃÇÏ¿´´Ù.
      # NGEN   : symmetry operatorsÀÇ °¹¼ö.
                 KRHF¿¡¼­´Â symmetry°¡ ¾øÀ¸¹Ç·Î 0À» ³Ö¾îÁÖ¸é µÈ´Ù.
        NS     : symmetry°¡ ¼­·Î ´Ù¸¥ atom centerÀÇ °¹¼ö
        NAORDS : AO reduction setÀÇ °¹¼ö
        NCONS  : basis setÀÇ block °¹¼ö
        NGCS   : AO¿¡¼­ SO·Î transform½ÃÅ°´Â matrixÀÇ °¹¼ö
                 ÀϹÝÀûÀ¸·Î NGCS == NAORDS
        ITOL   : overlap¿¡¼­ AO integralÀÇ tolerance°ª, ±âº»°ªÀº 20
        ICUT   : AO¿Í SO integralÀÇ tolerance°ª, ±âº»°ªÀº 9
      # AOINTS : output integral fileÀÇ unit number
                 KRHF¿¡¼­´Â 0, ARGOS±âº»°ªÀº 4
      # ONLY1E : 0À̸é 1-e¿Í 2-e integral°è»ê, 1À̸é 1-e¸¸ °è»ê
      # INRM   : 1À̸é one-center integral¿¡ ´ëÇØ symmetry orbital normalize
        NCRS   : ecp¿Í so potential expansionÀÇ ¼­·Î ´Ù¸¥ setÀÇ ¼ö
                 ¸¸¾à TlH¶ó¸é 1, Tl2H2¶óµµ 1, TlPb¶ó¸é 2°¡ µÈ´Ù.
      # L1REC  : 1-e integralÀ» À§ÇÑ maximum record length
      # L2REC  : 2-e integralÀ» À§ÇÑ maximum record length
      # AOINT2 : output integral fileÀÇ unit number
                 KRHF¿¡¼­´Â 1, ARGOS±âº»°ªÀº 8
      # FSPLIT : 1À̸é 1-e¿Í 2-e integral°ªÀ» AOINTS ÇÑ ÆÄÀÏ¿¡ ÀúÀå
                 2À̸é 2-e integral°ªÀ» AOINTS2¿¡ µû·Î ÀúÀå
                 KRHF¿¡¼­´Â 1, ARGOS±âº»°ªÀº 2
      
    ---------------------------------------------------------------------------
    0  2  3  5  3  20  15  0  0  1  1  0  0  1  1
    ---------------------------------------------------------------------------
    
    
  3. Irrep label °¹¼ö¸¦ Àû¾îÁÖ°í ¶óº§À» ³ª¿­ÇÑ´Ù. KRHF¿¡¼­´Â symmetry°¡ ¾øÀ¸¹Ç·Î °íÄ¥ ÇÊ¿ä°¡ ¾ø´Ù.
    • ÁÖÀÇ : ÀÌ°ÍÀº FORMATTED¹®ÀåÀÌ´Ù. ÀÚ¸®¼ö¸¦ ²À ¸ÂÃß¾î¾ß ÇÑ´Ù. FORMAT(I3,12(I3,A3))
    • C2vÀÎ °æ¿ì :   4   1a1   1a2   1b1   1b2
    ---------------------------------------------------------------------------
      1  1a  
    ---------------------------------------------------------------------------
    
    
  4. Irrep productÀÇ °¹¼ö¸¦ Àû°í irrep product ¿¬»êÀÌ ¾î¶»°Ô Á¤ÀǵǴÂÁö Á÷Á¢ Àû¾î¾ß ÇÑ´Ù. KRHF¿¡¼­´Â symmetry°¡ ¾øÀ¸¹Ç·Î °íÄ¥ ÇÊ¿ä°¡ ¾ø´Ù.
    • C2vÀÎ °æ¿ì :
                         1        / Irrep product °¹¼ö
                         4  3  2  / ¿¬»ê Á¤ÀÇ 4 = 3 x 2
                         
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    0
    ---------------------------------------------------------------------------
    
    
  5. À­ÁÙ¿¡¼­ Â÷·Ê´ë·Î s, p, d, f, ...¸¦ ÀǹÌÇÏ¸ç °¢ orbitalÀÇ °¹¼ö¿Í ¾î¶² irrep¿¡ ¼ÓÇÏ´ÂÁö ³ª¿­ÇÑ´Ù. µû¶ó¼­ ÃÑ ÁÙÀÇ ¼ö´Â AO reduction setÀÇ °¹¼ö(NAORDS)°¡ µÈ´Ù.
    KRHF¿¡¼­´Â symmetry¸¦ ÀÌ¿ëÇÏÁö ¾ÊÀ¸¹Ç·Î ¸ðµÎ °°Àº irrep(1)ÀÌ µÇ¸ç µû¶ó¼­ »ç¿ëµÇ´Â basisÁ¾·ù(d³Ä f³Ä)¸¸ ½Å°æ¾²¸é µÈ´Ù.
    ---------------------------------------------------------------------------
    (6DÀÎ °æ¿ì)
      1  1                          / s set
      3  1  1  1                    / p set
      6  1  1  1  1  1  1           / d set
    (5DÀÎ °æ¿ì)
      1  1                          / s set
      3  1  1  1                    / p set
      5  1  1  1  1  1              / d set
    ---------------------------------------------------------------------------
    
    
  6. AO¸¦ SO·Î ¹Ù²Ù¾îÁÖ´Â ºÎºÐÀÌ´Ù. ÃÑ NGCS°³ÀÇ setÀÌ Á¸ÀçÇÑ´Ù.
    ¸ÕÀú SOÀÇ °¹¼ö, AOÀÇ °¹¼ö, AO setÀÇ index¸¦ Àû¾îÁÖ°í, symmetry¸¦ Àû¿ëÇÏ¿© ¾î¶² AO°¡ ¼¯¿©¼­ SO°¡ ³ª¿À´ÂÁö Àû¾îÁØ´Ù. °¢ ¿­ÀÌ AO¿¡ ÇØ´ç ÇÏ°í, °¢ ÇàÀÌ SO¿¡ ÇØ´çÇÑ´Ù.
    KRHF¿¡¼­´Â symmetry¸¦ ÀÌ¿ëÇÏÁö ¾ÊÀ¸¹Ç·Î ¾Æ·¡¿Í °°ÀÌ Àû¾îÁֱ⸸ ÇÏ¸é µÈ´Ù. 5D¸¦ »ç¿ëÇÒ °ÍÀÎÁö 6D¸¦ »ç¿ëÇÒ °ÍÀÎÁö ÁÖÀÇÇØ¾ß Çϸç population analysis¸¦ Çϱâ À§Çؼ­´Â ¹Ýµå½Ã 5D¸¦ »ç¿ëÇØ¾ß ÇÑ´Ù. population analysis´Â ÇöÀç cray¹öÁ¯¿¡¼­¸¸ »ç¿ëÇÒ¼ö ÀÖ´Ù.
    ---------------------------------------------------------------------------
    (6DÀÎ °æ¿ì)
    1  1  1                         / AO reduction set : s orbitals
      1
    3  3  2                         /                  : p orbitals
      1  0  0
      0  1  0
      0  0  1
    6  6  3                         /                  : d orbitals
      1  0  0  0  0  0
      0  1  0  0  0  0
      0  0  1  0  0  0
      0  0  0  1  0  0
      0  0  0  0  1  0
      0  0  0  0  0  1
    (5DÀÎ °æ¿ì)
    1  1  1                         / AO reduction set : s orbitals
      1
    3  3  2                         /                  : p orbitals
      0  0  1
      1  0  0
      0  1  0
    5  6  3                         /                  : d orbitals
     -1 -1  4  0  0  0
      0  0  0  0  1  0
      1 -1  0  0  0  0
      0  0  0  0  0  1
      0  0  0  1  0  0
    ---------------------------------------------------------------------------
    
    
  7. basis setÀ» Àû¾îÁÖ´Â ºÎºÐÀÌ´Ù. ÃÑ NCONS°¹¼ö ¸¸Å­ÀÇ basis set blockÀÌ Á¸ÀçÇÑ´Ù.
    primitive°¹¼ö, (l+1)°ª, contracted basis°¹¼ö
    ---------------------------------------------------------------------------
    4  1  4				/ s orbital of Tl
        0.5323    1.0 0.0 0.0 0.0 
        0.3023    0.0 1.0 0.0 0.0 
        0.0964    0.0 0.0 1.0 0.0 
        0.0370    0.0 0.0 0.0 1.0 
    5  2  5				/ p orbital of Tl
        0.7128    1.0 0.0 0.0 0.0 0.0 
        0.2248    0.0 1.0 0.0 0.0 0.0 
        0.0994    0.0 0.0 1.0 0.0 0.0 
        0.0459    0.0 0.0 0.0 1.0 0.0 
        0.0213    0.0 0.0 0.0 0.0 1.0 
    5  3  5				/ d orbital of Tl
        9.9370    1.0 0.0 0.0 0.0 0.0 
        1.6752    0.0 1.0 0.0 0.0 0.0 
        0.7170    0.0 0.0 1.0 0.0 0.0
        0.3090    0.0 0.0 0.0 1.0 0.0
        0.1276    0.0 0.0 0.0 0.0 1.0 
    5  1  3				/ s orbital of H
     33.865000     0.0254938  0.0  0.0
      5.0947900    0.1903730  0.0  0.0
      1.1587900    0.8521610  0.0  0.0
      0.325840      0.0       1.0  0.0
      0.102741      0.0       0.0  1.0
    1  2  1				/ p orbital of H
      0.900    1.0
    ---------------------------------------------------------------------------
    
    
  8. ECP¸¦ Àû¾îÁÖ´Â ºÎºÐ
    Á¦ÀÏ Ã³À½¿¡ AREP¿¡¼­ max_l°ª°ú soÀÇ °¹¼ö¸¦ ³Ö¾îÁØ´Ù. ´Ü, KRHF¿¡¼­´Â soÀÇ °¹¼ö¸¦ (-)°ªÀ¸·Î ³Ö¾îÁÖ¸ç ÀÌ°ÍÀº ÇϳªÀÇ ¾à¼ÓÀÌ´Ù.
    ---------------------------------------------------------------------------
    4  -3				/ ECP of Tl
    6				/ g
      2     1.188500    -1.305280  
      2     2.826400   -11.615490 
      2     8.247200   -44.717980 
      2    20.529000  -130.115524 
      2    70.763200  -340.590473 
      1   223.323400   -53.444254 
    7				/ s-g
      2     0.985000    44.021089
      2     1.135800  -142.719578
      2     1.489600   282.763667
      2     2.107900  -306.241150
      2     2.925500   186.004451
      1    10.644300    55.996380
      0    34.876400     6.371788
    8				/ p-g
      2     0.290400     0.115591 
      2     0.920100   -54.439704 
      2     1.084500   175.902403 
      2     1.430100  -220.556211 
      2     1.989300   204.958085 
      2     2.780900  -130.962041 
      1     2.842100    45.825781 
      0    11.049000     5.996205 
    8				/ d-g
      2     0.432300    -0.218699  
      2     1.632300   -29.019674  
      2     1.959400    86.319069  
      2     2.657300  -154.261861  
      2     3.919600   263.326014  
      2     5.707100  -188.003359  
      1     9.006300    66.478281  
      0    45.861500     6.709649  
    8				/ f-g
      2     0.597400    19.797970  
      2     0.679300   -62.511195  
      2     0.860600   116.891258  
      2     1.185700  -202.106483  
      2     1.719400   274.155344  
      2     2.387800  -150.327522 
      1     3.857300    49.980030 
      0    13.488900     9.284637 
    8				/ p(so)
      2     0.290400      0.005999
      2     0.920100     -7.943666
      2     1.084500     31.194340
      2     1.430100    -48.783651
      2     1.989300     38.961025
      2     2.780900    -17.016225
      1     2.842100     -0.452240
      0    11.049000     -0.147665
    8				/ d(so)
      2     0.432300     -0.037005
      2     1.632300      4.031599
      2     1.959400     -9.421223
      2     2.657300      8.472723
      2     3.919600      1.512927
      2     5.707100     -7.754193
      1     9.006300      0.432276
      0    45.861500     -0.060172
    8				/ f(so)
      2     0.597400     -0.231395
      2     0.679300      0.712332
      2     0.860600     -1.238520
      2     1.185700      1.683135
      2     1.719400     -1.484585
      2     2.387800      0.504732
      1     3.857300      0.011897
      0    13.488900      0.000852
    ---------------------------------------------------------------------------
    
    
  9. Molecular Geometry¿¡ ÇØ´çÇÏ´Â ºÎºÐ
    atomÀ̸§, basis setÀÇ °¹¼ö, related atom, ÇÙÀüÇÏ(½Ç¼ö)
    • ÁÖÀÇ : atom°ú ÀüÀÚ¼ö¸¦ Àû¾îÁÖ´Â °÷Àº FORMATTED¹®ÀåÀÌ´Ù. FORMAT(A3,2I3,F3.0) ±×´ÙÀ½Àº (x,y,z)ÁÂÇ¥.
    • ÁÖÀÇ : ¹Ýµå½Ã È®ÀÎÇ϶ó~~!!! bohr´ÜÀ§ÀÌ´Ù.
    (8)¿¡¼­ÀÇ basis set index¿Í (7)¹ø¿¡¼­ÀÇ SO set index¸¦ ¸ÂÃç Àû¾îÁØ´Ù. ¸¶Áö¸·À¸·Î ECP index¸¦ Ç¥½ÃÇÑ´Ù. ECP°¡ ¾øÀ¸¸é 0À» Àû¾îÁØ´Ù.
    ---------------------------------------------------------------------------
    Tl   3  1 13			/
      0.0000    0.0000    0.0000	/ (x,y,z)
      1  1				/ s set
      2  2				/ p set
      3  3				/ d set
      1				/ with so
    H    2  1  1			/
      0.0000    0.0000    3.5000	/ (x,y,z)
      4  1				/ s set
      5  2				/ p set
      0				/ without so
    
    ---------------------------------------------------------------------------
    
    
  10. KRHF¿¡¼­ »ç¿ëÇÏ´Â SCF inputÀÌ´Ù. RS6000 version
         u:scf  <-- ¿ä ¹®ÀåÀº ²À Àû¾îÁÖ¾î¾ß ÇÑ´Ù.
         ±× ´ÙÀ½ ¹®ÀåÀº ÁÖ¼®ÀÌ´Ù.
         ¾Æ·¡ÀÇ ¿¹Á¦¿¡¼­ ³ª¿Â °ªÀ¸·Î ¼³¸íÇÏ¸é ´ÙÀ½°ú °°´Ù.
         0   : ¹Ì¸® ¸¸µé¾îÁø MO¸¦ ÀÐÀ» °ÍÀΰ¡ (1:Àд´Ù, 0:ÀÐÁö¾Ê´Â´Ù)
         256 : ÃÖ´ë iteration Ƚ¼ö
         12  : energy criteria, ¼Ò¼öÁ¡ ÀÚ¸®¼ö
         6   : DIIS dimension (0:DIIS¸¦ »ç¿ëÇÏÁö ¾Ê´Â´Ù)
         0   : ¸ð¸£°Ú´Ù.
         -1  : AREP/REP°è»ê (-1:AREP, 1:REP)
         7   : occupation MO °¹¼ö
        
    • ÁÖÀÇ : °¢ ÇàÀÇ ¸¶Áö¸·¿¡´Â ²À /¸¦ ³Ö¾îÁÖ¾î¾ßÇÑ´Ù.
    ---------------------------------------------------------------------------
    u:scf
    TlH : optimized geometry with AREP
    0  256  12  6  0  -1 /
    7  0  0  0  0        /
    ---------------------------------------------------------------------------
    
    
    KRHF¿¡¼­ »ç¿ëÇÏ´Â SCF inputÀÌ´Ù. CrayC90 version
         u:scf  <-- ¿ä ¹®ÀåÀº ²À Àû¾îÁÖ¾î¾ß ÇÑ´Ù.
         ±× ´ÙÀ½ ¹®ÀåÀº ÁÖ¼®ÀÌ´Ù.
         ¾Æ·¡ÀÇ ¿¹Á¦¿¡¼­ ³ª¿Â °ªÀ¸·Î ¼³¸íÇÏ¸é ´ÙÀ½°ú °°´Ù.
         0   : ¹Ì¸® ¸¸µé¾îÁø MO¸¦ ÀÐÀ» °ÍÀΰ¡ (1:Àд´Ù, 0:ÀÐÁö¾Ê´Â´Ù)
         0   : AREP/REP°è»ê (1:AREP, 0:REP)
         512 : ÃÖ´ë iteration Ƚ¼ö
         3   : 3¹ø° iterationºÎÅÍ DIIS½ÃÀÛ
         6   : DIIS dimension (0:DIIS¸¦ »ç¿ëÇÏÁö ¾Ê´Â´Ù)
         13  : energy convergence criteria ¼Ò¼öÁ¡ ÀÚ¸®¼ö
         13  : density convergence criteria ¼Ò¼öÁ¡ ÀÚ¸®¼ö
         13  : vector component minimum ¼Ò¼öÁ¡ ÀÚ¸®¼ö
         -1  : population analysis (-1:¾ÈÇÑ´Ù, 1:ÇÑ´Ù)
         ±× ´ÙÀ½ ¹®ÀåÀº print option¿¡ ÇØ´çÇÑ´Ù.
         ±× ´ÙÀ½ ¹®ÀåÀº symmetry°¹¼ö¸¦ Àû¾îÁØ´Ù. KRHF¿¡¼­´Â ¹«Á¶°Ç 1ÀÌ´Ù.
         7   : occupation MO °¹¼ö
        
    • ÁÖÀÇ : °¢ ÇàÀÇ ¸¶Áö¸·¿¡´Â ²À /¸¦ ³Ö¾îÁÖ¾î¾ßÇÑ´Ù.
    ---------------------------------------------------------------------------
    u:scf
    TlH
      0  0  512  3  6  13  13  13  -1 /
      0 0 0 0 0 0 6 1 6 0 /
      1 /
    7  0   /
    ---------------------------------------------------------------------------
    
    
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ÀÌ ÆäÀÌÁöÀÇ ÃÖÁ¾¼öÁ¤ÀÏ: 1998.12.17
Copyright (C) 2000-2024 ¼Õ»ó±æ
ÀúÀ۱ǿ¡ ´ëÇÑ º» »çÇ×ÀÌ ¸í½ÃµÇ´Â ÇÑ, ¾î¶°ÇÑ Á¤º¸ ¸Åü¿¡ ÀÇÇÑ º»¹®ÀÇ ÀüÀ糪 ¹ßÃéµµ ¹«»óÀ¸·Î Çã¿ëµË´Ï´Ù. [copyleft]