- pyTUN 스크립트를 수정하여 여러 온도에 대해서 transmission coefficient와 rate constant를 계산할 수 있도록 했습니다.
- 현재는 Gaussian output 파일만을 지원하며 Wigner, Skodje, Eckart correction을 지원합니다.
> python easyTUN.py test.inp
- 반응 종류 : ClFHP 분자의 configurational inversion
- 계산 레벨 : CCSD/def2SVP
- 프로그램 : Gaussian 16
easyTUN : 실행파일
| File Name | Content |
|---|---|
| test.inp | example input file |
| test.out | example output file |
| calculations/*.xyz | xyz geometry |
| calculations/*_sp.out | Single Point calculation file |
| calculations/*.out | Freqeucny calculation file |
# Rxn symmetry number #
RXN Symmetry Number = auto
# Temperatures #
# Style #1 : Temp_1 Temp_2 Temp_3 Temp_4 ...
# Style #2 : start_Temp end_Temp interval
Temperatures list [K] = 300 500 10
# Special Temperatures (optional) #
# Style #1 : Stemp_1 Stemp_2 Stemp_3 ... e.g. 273.15 293.15 298.15
# Style #2 : 'auto' will set 273.15(STP) 293.15(NTP) 298.15(SATP)
Special Temperatures [K] = auto
# Input Files #
# ---------------------------------------------------------------------- #
Reactant Frequency file = calculations/reactant.out
Reactant Single Point file = calculations/reactant_sp.out
Reactant XYZ file = calculations/reactant.xyz
TS Frequency file = calculations/ts.out
TS Single Point file = calculations/ts_sp.out
TS XYZ file = calculations/ts.xyz
Product Frequency file = calculations/product.out
Product Single Point file = calculations/product_sp.out
Product XYZ file = calculations/product.xyz
# ---------------------------------------------------------------------- #
# Level of thoery Info. #
Freqency calculation : RCCSD-FC/def2SVP
SP calculation : RCCSD-FC/def2SVP
# RXN Info. #
Detected Point group : Reactant [ C1 ] / TS [ C1 ]
RXN Symmetry Number : 1.0
Rxn Barrier : 339456.1985099471 [J/mol]
TEMPERATURE kappa_wigner kappa_skodje kappa_eckart k_wiger k_skodje k_eckart k_uncorrtd
------------------------------------------------------------------------------------------------------------------------------------------------
273.15 2.5646 40.3500 15.7541 1.7827E-52 2.8049E-51 1.0951E-51 6.9515E-53
293.15 2.3584 10.0935 8.3539 4.7211E-48 2.0206E-47 1.6723E-47 2.0018E-48
298.15 2.3132 8.5469 7.4562 4.8676E-47 1.7985E-46 1.5690E-46 2.1043E-47
300.00 2.2970 8.0926 7.1719 1.1316E-46 3.9867E-46 3.5331E-46 4.9263E-47
310.00 2.2147 6.3123 5.9576 9.0916E-45 2.5913E-44 2.4457E-44 4.1051E-45
320.00 2.1400 5.2063 5.1158 5.5581E-43 1.3522E-42 1.3287E-42 2.5973E-43
330.00 2.0719 4.4554 4.5031 2.6505E-41 5.6996E-41 5.7605E-41 1.2793E-41
340.00 2.0098 3.9139 4.0396 1.0078E-39 1.9626E-39 2.0257E-39 5.0145E-40
350.00 1.9529 3.5062 3.6781 3.1153E-38 5.5931E-38 5.8673E-38 1.5952E-38
360.00 1.9007 3.1888 3.3889 7.9651E-37 1.3363E-36 1.4201E-36 4.1906E-37
370.00 1.8527 2.9354 3.1525 1.7105E-35 2.7102E-35 2.9106E-35 9.2328E-36
380.00 1.8084 2.7287 2.9558 3.1283E-34 4.7203E-34 5.1131E-34 1.7299E-34
390.00 1.7675 2.5572 2.7896 4.9326E-33 7.1366E-33 7.7850E-33 2.7907E-33
400.00 1.7296 2.4129 2.6473 6.7805E-32 9.4594E-32 1.0378E-31 3.9203E-32
410.00 1.6944 2.2899 2.5241 8.2078E-31 1.1092E-30 1.2227E-30 4.8440E-31
420.00 1.6617 2.1840 2.4164 8.8290E-30 1.1604E-29 1.2839E-29 5.3131E-30
430.00 1.6313 2.0920 2.3214 8.5092E-29 1.0912E-28 1.2109E-28 5.2161E-29
440.00 1.6030 2.0114 2.2370 7.4031E-28 9.2893E-28 1.0331E-27 4.6184E-28
450.00 1.5765 1.9402 2.1615 5.8538E-27 7.2046E-27 8.0261E-27 3.7133E-27
460.00 1.5517 1.8770 2.0935 4.2332E-26 5.1208E-26 5.7114E-26 2.7282E-26
470.00 1.5284 1.8206 2.0320 2.8157E-25 3.3538E-25 3.7434E-25 1.8422E-25
480.00 1.5067 1.7699 1.9761 1.7316E-24 2.0341E-24 2.2711E-24 1.1493E-24
490.00 1.4862 1.7241 1.9251 9.8929E-24 1.1477E-23 1.2815E-23 6.6566E-24
500.00 1.4669 1.6827 1.8784 5.2741E-23 6.0500E-23 6.7535E-23 3.5954E-23
- xyz file로부터 RXN symmetry를 자동으로 예측하도록 코드를 추가했고, input 파일을 읽는 방식으로 바꿨습니다.
- python3에서 구동되도록 코드 스타일을 조금 수정했습니다.
- Enables the parsing of Psi4 and ORCA output files
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