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Copy path.res
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executable file
·79 lines (77 loc) · 7.31 KB
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#!/bin/bash
# L.R.M./M.B./S.G./A.H. 07/2021
# ORCA V. 4.2.1
# DLPNO-CCSD(T)/mixedCBS//B97-3c or DLPNO-CCSD(T1)/CBS(T|vt/Q|vt)//B97-3c
# T = def2-TZVPP
# Q = def2-QZVPP
# CBS extrapolation according to Neese/Valeev
# t = TightPNO settings
# vt = VeryTightPNO settings
# mixedCBS = CBS(T|vt/Q|t+DS)+DT1
# T(VeryTightPNO)/Q(TightPNO) extrapolation
# DS = Ecorr(DLPNO-CCSD(T)/def2-SVP|vt)-Ecorr(DLPNO-CCSD(T)/def2-SVP|t)
# DT1 = Ecorr(DLPNO-CCSD(T1)/def2-SVP|t)-Ecorr(DLPNO-CCSD(T)/def2-SVP|t)
tmer=${TMER:-tmer2++}
f=$1 # Method name (name of subdir containing energy/coordinate files)
w=${2:-0} # Method index (defaults to 0: turbomole energy file)
$tmer ROST61/{m1/$f,m2/$f,m3/$f} x -1 -1 1 $w -40.05 #1
$tmer ROST61/{m3/$f,m4/$f} x -1 1 $w -37.71 #2
$tmer ROST61/{m1/$f,m5/$f,m4/$f,m6/$f} x -1 -1 1 1 $w -12.59 #3
$tmer ROST61/{m7/$f,m8/$f,m9/$f} x -1 -1 1 $w -17.04 #4
$tmer ROST61/{m9/$f,m8/$f,m10/$f} x -1 -1 1 $w -10.66 #5
$tmer ROST61/{m10/$f,m11/$f} x -1 1 $w -12.66 #6
$tmer ROST61/{m11/$f,m8/$f,m12/$f} x -1 -1 1 $w -14.73 #7
$tmer ROST61/{m12/$f,m13/$f} x -1 1 $w -10.51 #8
$tmer ROST61/{m14/$f,m13/$f} x -1 1 $w -12.76 #9
$tmer ROST61/{m14/$f,m15/$f} x -1 1 $w -21.20 #10
$tmer ROST61/{m13/$f,m15/$f} x -1 1 $w -8.44 #11
$tmer ROST61/{m9/$f,m16/$f,m15/$f,m8/$f} x -1 -1 1 1 $w -2.79 #12
$tmer ROST61/{m19/$f,m20/$f,m21/$f,m22/$f,m23/$f} x -1 -1 -1 1 1 $w -178.96 #13
$tmer ROST61/{m24/$f,m25/$f,m26/$f} x -1 -1 1 $w -42.33 #14
$tmer ROST61/{m26/$f,m27/$f,m28/$f,m29/$f} x -1 -1 1 1 $w -7.17 #15
$tmer ROST61/{m30/$f,m31/$f,m32/$f} x -1 -1 1 $w -193.43 #16
$tmer ROST61/{m33/$f,m31/$f,m34/$f} x -1 -1 1 $w -200.10 #17
$tmer ROST61/{m35/$f,m31/$f,m36/$f} x -1 -1 1 $w -203.09 #18
$tmer ROST61/{m37/$f,m38/$f,m39/$f} x -1 -0.5 1 $w -4.94 #19
$tmer ROST61/{m40/$f,m41/$f,m42/$f} x -1 -1 1 $w -27.02 #20
$tmer ROST61/{m43/$f,m44/$f,m45/$f,m46/$f} x -1 -1 1 1 $w -25.09 #21
$tmer ROST61/{m43/$f,m46/$f,m47/$f} x -1 -1 1 $w -46.70 #22
$tmer ROST61/{m49/$f,m50/$f,m51/$f} x -1 -1 1 $w -115.35 #23
$tmer ROST61/{m51/$f,m52/$f,m53/$f} x -1 -1 1 $w -46.37 #24
$tmer ROST61/{m54/$f,m55/$f,m56/$f,m17/$f,m41/$f} x -1 -2 1 2 2 $w -19.39 #25
$tmer ROST61/{m56/$f,m57/$f,m58/$f,m18/$f,m59/$f} x -1 -1 1 1 1 $w -47.73 #26
$tmer ROST61/{m60/$f,m48/$f,m61/$f,m62/$f} x -1 -1 1 1 $w -25.86 #27
$tmer ROST61/{m63/$f,m48/$f,m64/$f,m62/$f} x -1 -1 1 1 $w -28.77 #28
$tmer ROST61/{m65/$f,m66/$f} x -1 1 $w -11.13 #29
$tmer ROST61/{m67/$f,m41/$f,m65/$f} x -1 -1 1 $w -141.32 #30
$tmer ROST61/{m68/$f,m31/$f,m69/$f} x -1 -1 1 $w -63.73 #31
$tmer ROST61/{m70/$f,m20/$f,m71/$f,m41/$f} x -1 -1 1 1 $w -49.75 #32
$tmer ROST61/{m72/$f,m73/$f,m74/$f} x -1 1 1 $w -10.64 #33
$tmer ROST61/{m75/$f,m76/$f,m77/$f,m17/$f} x -1 -1 1 1 $w -0.65 #34
$tmer ROST61/{m78/$f,m77/$f} x -1 1 $w -5.46 #35
$tmer ROST61/{m79/$f,m80/$f,m81/$f,m21/$f} x -1 -4 1 4 $w -49.04 #36
$tmer ROST61/{m82/$f,m83/$f,m84/$f} x -1 -1 1 $w -40.62 #37
$tmer ROST61/{m85/$f,m86/$f,m87/$f} x -1 -1 1 $w -27.70 #38
$tmer ROST61/{m88/$f,m89/$f,m90/$f,m91/$f} x -1 -1 1 1 $w -44.99 #39
$tmer ROST61/{m92/$f,m93/$f,m94/$f,m91/$f} x -1 -1 1 1 $w -24.51 #40
$tmer ROST61/{m94/$f,m95/$f,m96/$f,m93/$f} x -1 -1 1 1 $w -5.96 #41
$tmer ROST61/{m96/$f,m97/$f,m98/$f,m99/$f} x -1 -1 1 0.5 $w -26.96 #42
$tmer ROST61/{m100/$f,m101/$f,m102/$f,m17/$f,m103/$f,m104/$f,m105/$f} x -1 -1 -1 -2 1 1 1 $w -80.58 #43
$tmer ROST61/{m106/$f,m102/$f,m107/$f,m101/$f,m108/$f,m104/$f,m105/$f} x -1 -1 -1 -1 1 1 1 $w -66.15 #44
$tmer ROST61/{m109/$f,m83/$f,m110/$f} x -1 -1 1 $w -42.83 #45
$tmer ROST61/{m111/$f,m112/$f,m113/$f} x -1 -1 1 $w -33.27 #46
$tmer ROST61/{m114/$f,m115/$f,m116/$f,m41/$f,m107/$f} x -1 -1 1 2 1 $w -58.47 #47
$tmer ROST61/{m117/$f,m91/$f,m118/$f} x -1 -1 1 $w -4.24 #48
$tmer ROST61/{m119/$f,m120/$f,m121/$f,m41/$f} x -1 -1 1 1 $w -35.26 #49
$tmer ROST61/{m121/$f,m122/$f,m91/$f} x -1 1 1 $w -2.74 #50
$tmer ROST61/{m122/$f,m123/$f,m124/$f} x -1 -1 1 $w -29.77 #51
$tmer ROST61/{m125/$f,m126/$f} x -1 1 $w -42.72 #52
$tmer ROST61/{m127/$f,m120/$f,m128/$f,m41/$f} x -1 -1 1 1 $w -30.78 #53
$tmer ROST61/{m129/$f,m130/$f,m131/$f} x -1 -1 1 $w -12.33 #54
$tmer ROST61/{m132/$f,m133/$f} x -1 1 $w -4.61 #55
$tmer ROST61/{m134/$f,m135/$f,m136/$f,m137/$f} x -1 -1 1 1 $w -13.65 #56
$tmer ROST61/{m138/$f,m139/$f} x -1 1 $w -31.89 #57
$tmer ROST61/{m140/$f,m141/$f} x -1 1 $w -39.30 #58
$tmer ROST61/{m142/$f,m143/$f,m144/$f} x -1 -1 1 $w -29.89 #59
$tmer ROST61/{m145/$f,m146/$f,m147/$f} x -1 -1 1 $w -66.00 #60
$tmer ROST61/{m148/$f,m149/$f,m150/$f} x -1 -1 1 $w -69.48 #61