Carlier Group Gaussian User Manual - Virginia Tech
Carlier Group Gaussian User Manual - Virginia Tech
Carlier Group Gaussian User Manual - Virginia Tech
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<strong>Carlier</strong> <strong>Group</strong> <strong>Gaussian</strong> <strong>User</strong> <strong>Manual</strong> 59<br />
}<br />
if ($1=="SCF" && $2=="Done:") {<br />
energy=$5<br />
}<br />
if ($3=="Threshold") {<br />
getline<br />
if ($5=="YES") uno=1<br />
else uno=0<br />
getline<br />
if ($5=="YES") dos=1<br />
else dos=0<br />
getline<br />
if ($5=="YES") tres=1<br />
else tres=0<br />
getline<br />
if ($5=="YES") cuatro=1<br />
else cuatro=0<br />
if (uno==1 && dos==1 && tres==1 && cuatro==1) {<br />
j++<br />
print i<br />
print "Point ",j, " Energy= ",energy<br />
for (k=1;k
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