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berquistberquist
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Merge pull request #228 from berquist/fchk-gopt
FChk: add (un)converged geometry optimizations using Q-Chem input geometry
2 parents 6cdfdb5 + 7cfb932 commit 13e6218

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‎FChk/Gaussian03/dvb_gopt_qchem.fchk‎

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‎FChk/Gaussian03/dvb_gopt_qchem.in‎

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%chk=dvb_gopt_qchem.chk
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#p b3lyp/sto-3g opt
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dvb
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0 1
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C 0.27867948 -1.36683162 0.00000000
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C 1.32303041 -0.44173575 0.00000000
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C 1.04434506 0.92484978 0.00000000
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C -0.27867948 1.36683162 0.00000000
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C -1.32303041 0.44173575 0.00000000
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C -1.04434506 -0.92484978 0.00000000
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H 2.36595443 -0.79037726 0.00000000
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H 1.86746094 1.65407997 0.00000000
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H -2.36595443 0.79037726 0.00000000
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H -1.86746094 -1.65407997 0.00000000
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C -0.58659169 2.87589931 0.00000000
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C 0.36350188 3.80076420 0.00000000
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H -1.65647768 3.12394312 0.00000000
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H 0.14429560 4.87693235 0.00000000
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H 1.43338788 3.55272039 0.00000000
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C 0.58659169 -2.87589931 0.00000000
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C -0.36350188 -3.80076420 0.00000000
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H 1.65647768 -3.12394312 0.00000000
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H -0.14429560 -4.87693235 0.00000000
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H -1.43338788 -3.55272039 0.00000000
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‎FChk/Gaussian03/dvb_gopt_qchem.out‎

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‎FChk/Gaussian03/dvb_gopt_qchem_unconverged.fchk‎

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‎FChk/Gaussian03/dvb_gopt_qchem_unconverged.in‎

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%chk=dvb_gopt_qchem_unconverged.chk
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#p b3lyp/sto-3g opt(maxcycles=5,maxstep=1)
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dvb not allowed to optimize fully
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0 1
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C 0.27867948 -1.36683162 0.00000000
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C 1.32303041 -0.44173575 0.00000000
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C 1.04434506 0.92484978 0.00000000
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C -0.27867948 1.36683162 0.00000000
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C -1.32303041 0.44173575 0.00000000
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C -1.04434506 -0.92484978 0.00000000
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H 2.36595443 -0.79037726 0.00000000
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H 1.86746094 1.65407997 0.00000000
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H -2.36595443 0.79037726 0.00000000
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H -1.86746094 -1.65407997 0.00000000
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C -0.58659169 2.87589931 0.00000000
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C 0.36350188 3.80076420 0.00000000
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H -1.65647768 3.12394312 0.00000000
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H 0.14429560 4.87693235 0.00000000
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H 1.43338788 3.55272039 0.00000000
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C 0.58659169 -2.87589931 0.00000000
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C -0.36350188 -3.80076420 0.00000000
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H 1.65647768 -3.12394312 0.00000000
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H -0.14429560 -4.87693235 0.00000000
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H -1.43338788 -3.55272039 0.00000000
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‎FChk/Gaussian03/dvb_gopt_qchem_unconverged.out‎

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‎FChk/Gaussian03/dvb_gopt_unconverged.fchk‎

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‎FChk/Gaussian03/dvb_gopt_unconverged.out‎

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‎FChk/Gaussian09/dvb_gopt_qchem.fchk‎

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‎FChk/Gaussian09/dvb_gopt_qchem.in‎

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%chk=dvb_gopt_qchem.chk
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#p b3lyp/sto-3g opt
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dvb
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0 1
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C 0.27867948 -1.36683162 0.00000000
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C 1.32303041 -0.44173575 0.00000000
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C 1.04434506 0.92484978 0.00000000
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C -0.27867948 1.36683162 0.00000000
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C -1.32303041 0.44173575 0.00000000
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C -1.04434506 -0.92484978 0.00000000
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H 2.36595443 -0.79037726 0.00000000
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H 1.86746094 1.65407997 0.00000000
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H -2.36595443 0.79037726 0.00000000
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H -1.86746094 -1.65407997 0.00000000
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C -0.58659169 2.87589931 0.00000000
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C 0.36350188 3.80076420 0.00000000
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H -1.65647768 3.12394312 0.00000000
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H 0.14429560 4.87693235 0.00000000
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H 1.43338788 3.55272039 0.00000000
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C 0.58659169 -2.87589931 0.00000000
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C -0.36350188 -3.80076420 0.00000000
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H 1.65647768 -3.12394312 0.00000000
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H -0.14429560 -4.87693235 0.00000000
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H -1.43338788 -3.55272039 0.00000000
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