h 2 /0.736Åg03nwchemgamess cc-pvtzhf-1.13299-1.13301 mp2-1.16465-1.16479 cc-pvqzhf-1.13349-1.13350...
TRANSCRIPT
![Page 1: H 2 /0.736ÅG03NWChemGAMESS cc-pVTZHF-1.13299-1.13301 MP2-1.16465-1.16479 cc-pVQZHF-1.13349-1.13350 MP2-1.16659-1.16666 cc-pV5ZHF-1.13364-1.13365 MP2-1.16728-1.16737-1.16721](https://reader036.vdocuments.net/reader036/viewer/2022070412/56649f135503460f94c2768d/html5/thumbnails/1.jpg)
G03,NWCHEM 에서 BASIS SET 사용하기(CARTESIAN & SPHERICAL)
![Page 2: H 2 /0.736ÅG03NWChemGAMESS cc-pVTZHF-1.13299-1.13301 MP2-1.16465-1.16479 cc-pVQZHF-1.13349-1.13350 MP2-1.16659-1.16666 cc-pV5ZHF-1.13364-1.13365 MP2-1.16728-1.16737-1.16721](https://reader036.vdocuments.net/reader036/viewer/2022070412/56649f135503460f94c2768d/html5/thumbnails/2.jpg)
H2/0.736Å G03 NWChem
GAMESS
cc-pVTZ HF -1.13299 -1.13301 -1.13301
MP2 -1.16465 -1.16479 -1.16479
cc-pVQZ HF -1.13349 -1.13350 -1.13350
MP2 -1.16659 -1.16666 -1.16666
cc-pV5Z HF -1.13364 -1.13365 -1.13365
MP2 -1.16728 -1.16737 -1.16721
Cc-pVXZ
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Method Program a b c
HFGauss-
ian-
1.133704286
0.02645502646
1.203972804
NWChem
-1.13371617
6
0.02461657943
1.183770097
GAMESS -1.13371617
6
0.0246165794
3
1.183770097
exp( ) scfE a b cX to the cc-pVXZ results on data points for3 5X
Program a b
Gaussian -0.03420655738
0.07081967214
NWChem -0.03430754098
0.07344262296
GAMESS -0.03397967213
0.05245901640
3 corrE a bX to the cc-pVXZ results, based on data points for 3 5X
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Basis-set Convergence & complete Basis Limit
[Question] 어느 정도로 높은 Basis set 을 사용해야 할까 ?
<Answer-1>
HF, DFT 는 basis set size 에 대해서 지수적으로 수렴한다 .
Dunning basis set (cc-pVXZ) 을 쓰면 총에너지는 e-cx 로 수렴한다 .
그다지 높지 않은 Basis set 을 써도 된다 .
<Answer-2>
Correlated 계산 (MPn,CCSD, …) 는 Basis set size 에 대한 수렴성이 느리다 .
Dunning basis set 을 쓸 경우 1/x3 로 수렴한다고 알려져 있다 .
매우 높은 Basis set 을 써야 한다 .
왜 그럴까 ?
![Page 5: H 2 /0.736ÅG03NWChemGAMESS cc-pVTZHF-1.13299-1.13301 MP2-1.16465-1.16479 cc-pVQZHF-1.13349-1.13350 MP2-1.16659-1.16666 cc-pV5ZHF-1.13364-1.13365 MP2-1.16728-1.16737-1.16721](https://reader036.vdocuments.net/reader036/viewer/2022070412/56649f135503460f94c2768d/html5/thumbnails/5.jpg)
J.Chem.Phys. 106, 9639, (1997)
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J.Chem.Phys. 100, 7410, (1994)
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exp( ) scfE a b cX 3 corrE a bX
NWChem 과 GAMESS 의SCF energy가 같다 .
![Page 8: H 2 /0.736ÅG03NWChemGAMESS cc-pVTZHF-1.13299-1.13301 MP2-1.16465-1.16479 cc-pVQZHF-1.13349-1.13350 MP2-1.16659-1.16666 cc-pV5ZHF-1.13364-1.13365 MP2-1.16728-1.16737-1.16721](https://reader036.vdocuments.net/reader036/viewer/2022070412/56649f135503460f94c2768d/html5/thumbnails/8.jpg)
O2/triplet/1.15Å G03 NWChem GAMESS
cc-pVTZ HF -149.6805
3
-149.6805
3
-149.68053
MP2 -150.1376
9
-150.1376
9
-150.13769
cc-pVQZ HF -149.6924
8
-149.6924
8
-149.69248
MP2 -150.2260
6
-150.2260
6
-150.22606
cc-pV5Z HF -149.6954
5
-149.6954
5
-149.69541
MP2 -150.2624
7
-150.2624
7
-150.25672
![Page 9: H 2 /0.736ÅG03NWChemGAMESS cc-pVTZHF-1.13299-1.13301 MP2-1.16465-1.16479 cc-pVQZHF-1.13349-1.13350 MP2-1.16659-1.16666 cc-pV5ZHF-1.13364-1.13365 MP2-1.16728-1.16737-1.16721](https://reader036.vdocuments.net/reader036/viewer/2022070412/56649f135503460f94c2768d/html5/thumbnails/9.jpg)
Method Program a b c
HFGauss-
ian-
149.69643231.035842776 1.392169326
NWChem
-149.6963793
1.064321277 1.402321697
GAMESS -149.6963618
1.074063920 1.405728855
exp( ) scfE a b cX to the cc-pVXZ results on data points for3 5X
Program a b
Gaussian -0.6021045902 4.385573771
NWChem -0.6017767213 4.364590164
GAMESS -0.5904037705 3.636721312
3 corrE a bX to the cc-pVXZ results, based on data points for 3 5X
![Page 10: H 2 /0.736ÅG03NWChemGAMESS cc-pVTZHF-1.13299-1.13301 MP2-1.16465-1.16479 cc-pVQZHF-1.13349-1.13350 MP2-1.16659-1.16666 cc-pV5ZHF-1.13364-1.13365 MP2-1.16728-1.16737-1.16721](https://reader036.vdocuments.net/reader036/viewer/2022070412/56649f135503460f94c2768d/html5/thumbnails/10.jpg)
exp( ) scfE a b cX 3 corrE a bX
SCF 에너지가 거의 다 같다 .
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Ca/singlet G03 NWChem GAMESS
cc-pVTZ HF -676.75794 -676.75794 -676.75794
MP2 -676.95065 -676.95065 -676.95065
cc-pVQZ HF -676.75814 -676.75814 -676.75814
MP2 -677.00460 -677.00460 -677.00460
cc-pV5Z HF -676.75817 -676.75817 -676.75817
MP2 -677.05037
-677.05037
-677.05010
G03 과 GAMESS의 Ca cc-pV(T,Q)Z 의 Exponent 는 같으나coefficient 가 다르다 .
GAMESS 는 Ca cc-pV5Z 이상은 g function 까지만 계산h 이상은 뺀다 .
G03 과 Nwchem 의 Basis set 은 모두 같다 .
![Page 12: H 2 /0.736ÅG03NWChemGAMESS cc-pVTZHF-1.13299-1.13301 MP2-1.16465-1.16479 cc-pVQZHF-1.13349-1.13350 MP2-1.16659-1.16666 cc-pV5ZHF-1.13364-1.13365 MP2-1.16728-1.16737-1.16721](https://reader036.vdocuments.net/reader036/viewer/2022070412/56649f135503460f94c2768d/html5/thumbnails/12.jpg)
Method Program a b c
HFGauss-
ian-
676.7581753
0.06971677560
1.897119985
NWChem
GAMESS
exp( ) scfE a b cX to the cc-pVXZ results on data points for3 5X
Program a b
Gaussian -0.3401895082 5.998688525
NWChem
GAMESS
3 corrE a bX to the cc-pVXZ results, based on data points for 3 5X
![Page 13: H 2 /0.736ÅG03NWChemGAMESS cc-pVTZHF-1.13299-1.13301 MP2-1.16465-1.16479 cc-pVQZHF-1.13349-1.13350 MP2-1.16659-1.16666 cc-pV5ZHF-1.13364-1.13365 MP2-1.16728-1.16737-1.16721](https://reader036.vdocuments.net/reader036/viewer/2022070412/56649f135503460f94c2768d/html5/thumbnails/13.jpg)
NWChem, GAMESS 는 Cartesian Basis function 이 디폴트Gaussian 은 spherical 이 default
exp( ) scfE a b cX
![Page 14: H 2 /0.736ÅG03NWChemGAMESS cc-pVTZHF-1.13299-1.13301 MP2-1.16465-1.16479 cc-pVQZHF-1.13349-1.13350 MP2-1.16659-1.16666 cc-pV5ZHF-1.13364-1.13365 MP2-1.16728-1.16737-1.16721](https://reader036.vdocuments.net/reader036/viewer/2022070412/56649f135503460f94c2768d/html5/thumbnails/14.jpg)
exp( ) scfE a b cX 3 corrE a bX
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Cartesian Basis Functions
Spherical Basis Functions
P 3 3
D 6 5
F 10 7
G 15 9
H 21 11
,l n mF x y z l n m L 2 1F L
![Page 16: H 2 /0.736ÅG03NWChemGAMESS cc-pVTZHF-1.13299-1.13301 MP2-1.16465-1.16479 cc-pVQZHF-1.13349-1.13350 MP2-1.16659-1.16666 cc-pV5ZHF-1.13364-1.13365 MP2-1.16728-1.16737-1.16721](https://reader036.vdocuments.net/reader036/viewer/2022070412/56649f135503460f94c2768d/html5/thumbnails/16.jpg)
NWChem input : Linearly dependent orbital 을 처리하는 option
Cartesian Basis Function Spherical Basis Function
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NWChem output
Cartesian Basis Function Spherical Basis Function
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Gaussian input
Cartesian Basis Function
Spherical Basis Function
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Gaussian output
Cartesian Basis Function
Spherical Basis Function
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G03,NWCHEM 에서 BASIS SET 사용하기( 응용 )
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G03 – BASIS SET
Basis Set Applies to Polarization Functions Diffuse Functions
STO-3G H-Xe *
3-21G H-Xe * or ** +
6-21G H-Cl (d)
4-31G H-Ne (d) or (d,p)
6-31G H-Kr (3df,3pd) ++
6-311G H-Kr (3df,3pd) ++
D95 H-Cl except Na and Mg (3df,3pd) ++
D95V H-Ne (d) or (d,p) ++
SHC H-Cl *
CEP-4G H-Rn * (Li-Ar only)
CEP-31G H-Rn * (Li-Ar only)
CEP-121G H-Rn * (Li-Ar only)
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G03 – BASIS SET
Atoms cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z cc-pV6Z
H 2s,1p 3s,2p,1d 4s,3p,2d,1f 5s,4p,3d,2f,1g 6s,5p,4d,3f,2g,1h
He 2s,1p 3s,2p,1d 4s,3p,2d,1f 5s,4p,3d,2f,1g not available
B-Ne 3s,2p,1d 4s,3p,2d,1f 5s,4p,3d,2f,1g 6s,5p,4d,3f,2g,1h 7s,6p,5d,4f,3g,2h,1i
Al-Ar 4s,3p,1d 5s,4p,2d,1f 6s,5p,3d,2f,1g 7s,6p,4d,3f,2g,1h not available
Ga-Kr 5s,4p,1d 6s,5p,3d,1f not available not available not available
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1. Basis set 을 고르고2. atom 을 고른 뒤
3. format 을 정하고 4. Click!
G03 – BASIS SEThttp://bse.pnl.gov
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여기서부터 사용
#p UMP2(full)/Gen SCF=tight test 1,220 0.000000 0.000000 0.0000001 0.384468 2.230406 0.0000001 -0.384468 2.230406 0.0000001 -2.230406 0.384468 0.0000001 -2.230406 -0.384468 0.0000001 -0.384468 -2.230406 0.0000001 0.384468 -2.230406 0.0000001 2.230406 -0.384468 0.0000001 2.230406 0.384468 0.000000
H 0cc-pVQZ****Ca 0 S 19 1.00 7503960.0000000 0.00000224 1123486.0000000 0.00001744 255663.5000000 0.00009177 72416.0600000 0.00038768
…… G 1 1.00 0.1466000 1.0000000****
Basis set 자리에 Gen 이라 입력
basis set 은 직접 입력도 가능하고 (ex. Ca),기존의 basis set 을 집어 넣어도 된다 (ex. H).basis 의 끝은 **** 로 마무리
G03 – BASIS SET
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NWCHEM – BASIS SET
http://www.emsl.pnl.gov/capabilities/computing/nwchem/docs/usermanual.pdf
위 사이트에서 Standard Basis Sets 참조
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1. Basis set 을 고르고2. atom 을 고른 뒤
3. format 을 정하고 4. Click!
NWCHEM – BASIS SEThttp://bse.pnl.gov
![Page 27: H 2 /0.736ÅG03NWChemGAMESS cc-pVTZHF-1.13299-1.13301 MP2-1.16465-1.16479 cc-pVQZHF-1.13349-1.13350 MP2-1.16659-1.16666 cc-pV5ZHF-1.13364-1.13365 MP2-1.16728-1.16737-1.16721](https://reader036.vdocuments.net/reader036/viewer/2022070412/56649f135503460f94c2768d/html5/thumbnails/27.jpg)
여기서부터 사용
Nwchem 은 basis/libraries 디렉토리 아래 해당하는 basis 이름의 파일에 직접 입력해서 사용한다 .
NWCHEM – BASIS SET
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NWCHEM – BASIS SET
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NWCHEM – BASIS SET
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G03,NWCHEM 에서 DFT 사용하기( 응용 )
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G03 – DFT
%mem=3000mb#p cc-pVTZ IOp(3/74=1000) SCF=tight
PBE-EXonly(cc-pVTZ)
0,120 0.0000000 0.0000000 0.00000001 0.0000000 0.0000000 2.70000001 0.7991830 0.000000000 2.57901301 2.7000000 0.0000000 0.00000001 2.5790130 0.0000000 -0.79918301 0.0000000 0.0000000 -2.70000001 -0.7991830 0.0000000 -2.57901301 -2.7000000 0.0000000 0.00000001 -2.5790130 0.0000000 0.7991830
#p PBEPBE/cc-pVTZ ↓#p cc-pVTZ IOp(3/74=1000)
http://www.gaussian.com/g_tech/g_iops/ov3.htm#3-74
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NWCHEM – DFT
…..
DFT xc xpbe96 cpbe96 MULT 2 ITERATIONS 3000 CONVERGENCE energy 1.0e-6 convergence gradient 5e-4 SMEAR 0.001END
….자세한 사용법은 Nwchem man-ualChap. 11 장 참조
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G03/Iop=200 E= -1.04375634358 Ha G03/Iop=205 E= -1.17295958614 Ha
NWChem/Slater E= -1.043763525494 Ha
G03 에서 Slater Exchange 는 Iop=200 이다 .
G03/Iop=300 E= -1.07137561396 Ha
http://www.gaussian.com/g_tech/g_iops/ov3.htm