"kin_%s_%s_%s_consistent_6-31gd_%%s.pdf" %
(ir_str, cp_str, ts_conformer.lower()),
rows,
)
for ts_conformer in "Gauche", "Trans":
overview(
"%%s__6-311+g3df2p/%s_%s_summary_%s.txt" %
(ir_str, cp_str, ts_conformer.lower()),
"%s, %s, %s, Consistent, 6-311+G(3df,2p)" %
(ir_str.upper(), cp_str.upper(), ts_conformer),
"kin_%s_%s_%s_consistent_6-311+g3df2p_%%s.pdf" %
(ir_str, cp_str, ts_conformer.lower()),
rows,
)
for ts_conformer in "Gauche", "Trans":
overview(
"GEO__b3lyp__6-31gd__ENERGY__%%s__6-311+g3df2p/%s_%s_summary_%s.txt"
% (ir_str, cp_str, ts_conformer.lower()),
"%s, %s, %s, GEO=B3LYP/6-31G(d), 6-311+G(3df,2p)" %
(ir_str.upper(), cp_str.upper(), ts_conformer),
"kin_%s_%s_%s_geo_6-311+g3df2p_%%s.pdf" %
(ir_str, cp_str, ts_conformer.lower()),
rows,
)
print >> f, "<p>Theoretical rate constants (%s, %s)</p>" % (ir_info,
cp_info)
html.print_table(f, rows)
print >> f, html.footer
rows.append(["<th>%s</th>" % lot_label])
try:
(A, Ea), (dE0, dE) = load_summary(fn_template % (lot_label, "bss"))[1:]
(Ap, Eap), (dE0p, dEp) = load_summary(fn_template % (lot_label, "cps"))[1:]
rows[counter].append("<td>%.0f</td>" % dE)
rows[counter].append("<td>%.0f</td>" % dEp)
rows[counter].append("<td style='background-color:#DDD;'>%.0f</td>" % (dEp-dE))
#rows[counter].append("<td>%.0f</td>" % Ea)
#rows[counter].append("<td>%.0f</td>" % Eap)
#rows[counter].append("<td style='background-color:#DDD;'>%.0f</td>" % (Eap-Ea))
except IOError, StopIteration:
#rows[counter].append("<td> </td><td> </td><td> </td>")
rows[counter].append("<td> </td><td> </td><td> </td>")
counter += 1
f = file("bssetab.html", "w")
print >> f, html.header % "BSSE Overview"
rows = []
ts_bsse("%s__6-31gd/ho_%s_summary_gauche.txt", "Gauche, HO, Consistent, 6-31G(d)", rows)
ts_bsse("%s__6-31gd/ho_%s_summary_trans.txt", "Trans, HO, Consistent, 6-31G(d)", rows)
ts_bsse("%s__6-311+g3df2p/ho_%s_summary_gauche.txt", "Gauche, HO, Consistent, 6-311+G(3df,2p)", rows)
ts_bsse("%s__6-311+g3df2p/ho_%s_summary_trans.txt", "Trans, HO, Consistent, 6-311+G(3df,2p)", rows)
ts_bsse("GEO__b3lyp__6-31gd__ENERGY__%s__6-311+g3df2p/ho_%s_summary_gauche.txt", "Gauche, HO, GEO=B3LYP/6-31G(d), 6-311+G(3df,2p)", rows)
ts_bsse("GEO__b3lyp__6-31gd__ENERGY__%s__6-311+g3df2p/ho_%s_summary_trans.txt", "Trans, HO, GEO=B3LYP/6-31G(d), 6-311+G(3df,2p)", rows)
print >> f, "<p>BSSE corrections on the transition state.</p>"
html.print_table(f, rows)
print >> f, html.footer