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FChk: add (un)converged geometry optimizations using Q-Chem input geometry #228

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Merged
merged 1 commit into from
Jul 5, 2025
Merged

FChk: add (un)converged geometry optimizations using Q-Chem input geometry #228

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1,593 changes: 1,593 additions & 0 deletions FChk/Gaussian03/dvb_gopt_qchem.fchk
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27 changes: 27 additions & 0 deletions FChk/Gaussian03/dvb_gopt_qchem.in
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Original file line number Diff line number Diff line change
@@ -0,0 +1,27 @@
%chk=dvb_gopt_qchem.chk
#p b3lyp/sto-3g opt

dvb

0 1
C 0.27867948 -1.36683162 0.00000000
C 1.32303041 -0.44173575 0.00000000
C 1.04434506 0.92484978 0.00000000
C -0.27867948 1.36683162 0.00000000
C -1.32303041 0.44173575 0.00000000
C -1.04434506 -0.92484978 0.00000000
H 2.36595443 -0.79037726 0.00000000
H 1.86746094 1.65407997 0.00000000
H -2.36595443 0.79037726 0.00000000
H -1.86746094 -1.65407997 0.00000000
C -0.58659169 2.87589931 0.00000000
C 0.36350188 3.80076420 0.00000000
H -1.65647768 3.12394312 0.00000000
H 0.14429560 4.87693235 0.00000000
H 1.43338788 3.55272039 0.00000000
C 0.58659169 -2.87589931 0.00000000
C -0.36350188 -3.80076420 0.00000000
H 1.65647768 -3.12394312 0.00000000
H -0.14429560 -4.87693235 0.00000000
H -1.43338788 -3.55272039 0.00000000

3,262 changes: 3,262 additions & 0 deletions FChk/Gaussian03/dvb_gopt_qchem.out
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1,196 changes: 1,196 additions & 0 deletions FChk/Gaussian03/dvb_gopt_qchem_unconverged.fchk
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27 changes: 27 additions & 0 deletions FChk/Gaussian03/dvb_gopt_qchem_unconverged.in
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Original file line number Diff line number Diff line change
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%chk=dvb_gopt_qchem_unconverged.chk
#p b3lyp/sto-3g opt(maxcycles=5,maxstep=1)

dvb not allowed to optimize fully

0 1
C 0.27867948 -1.36683162 0.00000000
C 1.32303041 -0.44173575 0.00000000
C 1.04434506 0.92484978 0.00000000
C -0.27867948 1.36683162 0.00000000
C -1.32303041 0.44173575 0.00000000
C -1.04434506 -0.92484978 0.00000000
H 2.36595443 -0.79037726 0.00000000
H 1.86746094 1.65407997 0.00000000
H -2.36595443 0.79037726 0.00000000
H -1.86746094 -1.65407997 0.00000000
C -0.58659169 2.87589931 0.00000000
C 0.36350188 3.80076420 0.00000000
H -1.65647768 3.12394312 0.00000000
H 0.14429560 4.87693235 0.00000000
H 1.43338788 3.55272039 0.00000000
C 0.58659169 -2.87589931 0.00000000
C -0.36350188 -3.80076420 0.00000000
H 1.65647768 -3.12394312 0.00000000
H -0.14429560 -4.87693235 0.00000000
H -1.43338788 -3.55272039 0.00000000

3,342 changes: 3,342 additions & 0 deletions FChk/Gaussian03/dvb_gopt_qchem_unconverged.out
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1,196 changes: 0 additions & 1,196 deletions FChk/Gaussian03/dvb_gopt_unconverged.fchk
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3,421 changes: 0 additions & 3,421 deletions FChk/Gaussian03/dvb_gopt_unconverged.out
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This file was deleted.

1,612 changes: 1,612 additions & 0 deletions FChk/Gaussian09/dvb_gopt_qchem.fchk
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27 changes: 27 additions & 0 deletions FChk/Gaussian09/dvb_gopt_qchem.in
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Original file line number Diff line number Diff line change
@@ -0,0 +1,27 @@
%chk=dvb_gopt_qchem.chk
#p b3lyp/sto-3g opt

dvb

0 1
C 0.27867948 -1.36683162 0.00000000
C 1.32303041 -0.44173575 0.00000000
C 1.04434506 0.92484978 0.00000000
C -0.27867948 1.36683162 0.00000000
C -1.32303041 0.44173575 0.00000000
C -1.04434506 -0.92484978 0.00000000
H 2.36595443 -0.79037726 0.00000000
H 1.86746094 1.65407997 0.00000000
H -2.36595443 0.79037726 0.00000000
H -1.86746094 -1.65407997 0.00000000
C -0.58659169 2.87589931 0.00000000
C 0.36350188 3.80076420 0.00000000
H -1.65647768 3.12394312 0.00000000
H 0.14429560 4.87693235 0.00000000
H 1.43338788 3.55272039 0.00000000
C 0.58659169 -2.87589931 0.00000000
C -0.36350188 -3.80076420 0.00000000
H 1.65647768 -3.12394312 0.00000000
H -0.14429560 -4.87693235 0.00000000
H -1.43338788 -3.55272039 0.00000000

3,312 changes: 3,312 additions & 0 deletions FChk/Gaussian09/dvb_gopt_qchem.out
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1,612 changes: 1,612 additions & 0 deletions FChk/Gaussian09/dvb_gopt_qchem_unconverged.fchk
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27 changes: 27 additions & 0 deletions FChk/Gaussian09/dvb_gopt_qchem_unconverged.in
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Original file line number Diff line number Diff line change
@@ -0,0 +1,27 @@
%chk=dvb_gopt_qchem_unconverged.chk
#p b3lyp/sto-3g opt(maxcycles=5,maxstep=1)

dvb not allowed to optimize fully

0 1
C 0.27867948 -1.36683162 0.00000000
C 1.32303041 -0.44173575 0.00000000
C 1.04434506 0.92484978 0.00000000
C -0.27867948 1.36683162 0.00000000
C -1.32303041 0.44173575 0.00000000
C -1.04434506 -0.92484978 0.00000000
H 2.36595443 -0.79037726 0.00000000
H 1.86746094 1.65407997 0.00000000
H -2.36595443 0.79037726 0.00000000
H -1.86746094 -1.65407997 0.00000000
C -0.58659169 2.87589931 0.00000000
C 0.36350188 3.80076420 0.00000000
H -1.65647768 3.12394312 0.00000000
H 0.14429560 4.87693235 0.00000000
H 1.43338788 3.55272039 0.00000000
C 0.58659169 -2.87589931 0.00000000
C -0.36350188 -3.80076420 0.00000000
H 1.65647768 -3.12394312 0.00000000
H -0.14429560 -4.87693235 0.00000000
H -1.43338788 -3.55272039 0.00000000

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