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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
- AREP °è»ê°ú G94ÀÇ °á°ú¿Í °°ÀºÁö ºñ±³.
¸¸¾à ´Ù¸£´Ù¸é REP°è»êÀº ÇÒ »ý°¢µµ ÇÏÁö¸»¶ó.
- AREPMO¸¦ ÀÐ¾î¼ 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¸¦ ÀÐ¾î¼ °è»êÇÏ´Â °ÍÀÌ Á»´õ ³ªÀº °á°ú¸¦ ÁØ´Ù.
- 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.
- 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.
- Àû´çÇÑ Á¦¸ñÀ» ºÙ¿©ÁØ´Ù.
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TlH
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- 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
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0 2 3 5 3 20 15 0 0 1 1 0 0 1 1
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- 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
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1 1a
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-
- 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.
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0
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- 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.
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(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
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- 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⸸ Çϸé
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.
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(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
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- basis setÀ» Àû¾îÁÖ´Â ºÎºÐÀÌ´Ù. ÃÑ NCONS°¹¼ö ¸¸ÅÀÇ basis set blockÀÌ
Á¸ÀçÇÑ´Ù.
primitive°¹¼ö, (l+1)°ª, contracted basis°¹¼ö
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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
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- 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.
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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
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- 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.
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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
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- 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.
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u:scf
TlH : optimized geometry with AREP
0 256 12 6 0 -1 /
7 0 0 0 0 /
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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.
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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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