<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=ks_c_5601-1987">
<style type="text/css" style="display:none"><!--P{margin-top:0;margin-bottom:0;} --></style>
</head>
<body dir="ltr" style="font-size:12pt;color:#000000;background-color:#FFFFFF;font-family:Calibri,Arial,Helvetica,sans-serif;">
<p>Dear Molpro users,</p>
<p><br>
</p>
<p>I would like to calculate the first five potential energy curves (singlet or triplet,may be)<br>
</p>
<p>of benzene-proton complexes by CASPT2 method. My question is that can I calculate
</p>
<p>the singlet and triplet states simultaneously of this system? I put my input file below for</p>
<p>singlet for three states only :</p>
<p>----------------------</p>
<p>basis=6-311++g(d,p)<br>
</p>
<p>ANGSTROM<br>
<br>
geometry={<br>
X<br>
H, 1, B1<br>
C, 1, B2, 2, T1<br>
C, 1, B2, 2, T1, 3, D1<br>
C, 3, B3, 1, T2, 2, -D2<br>
C, 3, B3, 1, T2, 2, D2<br>
C, 4, B3, 1, T2, 2, D2<br>
C, 4, B3, 1, T2, 2, -D2<br>
H, 3, B4, 1, T3, 2, D3<br>
H, 4, B4, 1, T3, 2, D3<br>
H, 5, B5, 7, T4, 4, -D4<br>
H, 6, B5, 8, T4, 4, D4<br>
H, 7, B5, 5, T4, 3, D4<br>
H, 8, B5, 6, T4, 3, -D4<br>
}<br>
<br>
B1=1.5<br>
B2=1.417492<br>
B3=1.382571<br>
B4=1.098639<br>
B5=1.081809<br>
T1=90.0<br>
T2=59.547<br>
T3=179.778<br>
T4=118.806<br>
D1=180.0<br>
D2=90.0<br>
D3=180.0<br>
D4=180.291<br>
<br>
set,nelec=42<br>
hf</p>
<p> {casscf<br>
occ,8,7,6,4<br>
closed,7,5,4,2<br>
natorb,,ci<br>
wf,42,1,0;state,3<br>
wf,42,2,0;state,2<br>
}<br>
{rs2c,shift=0.5<br>
occ,8,7,6,4<br>
closed,7,5,4,2<br>
natorb,,ci<br>
state,1,1<br>
wf,42,1,0<br>
}<br>
{rs2c,shift=0.5<br>
occ,8,7,6,4<br>
closed,7,5,4,2<br>
natorb,,ci<br>
state,1,2<br>
wf,42,1,0<br>
}<br>
{rs2c,shift=0.5<br>
occ,8,7,6,4<br>
closed,7,5,4,2<br>
natorb,,ci<br>
state,1,1<br>
wf,42,2,0<br>
}<br>
----------------------</p>
<p>How can I calculate a few lower energy triplet states in my system. <br>
</p>
<p>Is there any way to know, in case of triplet, a state of a </p>
<p>particular symmetry is the lowest energy triplet states?</p>
<p><br>
</p>
<p>I will be glad if anyone can help for the problem.</p>
<p><br>
</p>
<p>Best regards.</p>
<p>Basir Ahamed Khan<br>
</p>
<p><br>
</p>
<p><br>
</p>
<p><br>
<br>
</p>
</body>
</html>