<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div>Hi,</div><div><br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: 'times new roman', 'new york', times, serif; background-color: transparent; font-style: normal; ">I'm trying to calculate CASPT2 energies of first three states of phenol (ground state of symmetry 1 and first excited state of symmetry one, and first excited state of symmetry 2). </div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: 'times new roman', 'new york', times, serif; background-color: transparent; font-style: normal; "><br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: 'times new roman', 'new york', times, serif; background-color: transparent; font-style: normal; ">Here is the CAS input I'm using: </div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: 'times new roman',
'new york', times, serif; background-color: transparent; font-style: normal; "><br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: 'times new roman', 'new york', times, serif; background-color: transparent; font-style: normal; "><span style="font-family: Times; font-size: small; ">{CASSCF,</span><br style="font-family: Times; font-size: small; "><span style="font-family: Times; font-size: small; ">closed, 20,0,</span><br style="font-family: Times; font-size: small; "><span style="font-family: Times; font-size: 13px; ">occ, 22,7,</span><br style="font-family: Times; font-size: small; "><span style="font-family: Times; font-size: small; ">wf,50,1,0;state,2,</span><br style="font-family: Times; font-size: small; "><span style="font-family: Times; font-size: small; ">wf,50,2,0;state,2}</span><br style="font-family: Times; font-size: small; "><br style="font-family: Times; font-size: small; "><span style="font-family:
Times; font-size: small; ">{rs2,</span><br style="font-family: Times; font-size: small; "><span style="font-family: Times; font-size: 13px; ">wf,50,2,0;state,1,1} </span><br style="font-family: Times; font-size: small; "><br style="font-family: Times; font-size: small; "><span style="font-family: Times; font-size: small; ">{rs2,</span><br style="font-family: Times; font-size: small; "><span style="font-family: Times; font-size: 13px; ">wf,50,1,0;state,1,1;state,1,2}</span><br style="font-family: Times; font-size: small; "></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: 'times new roman', 'new york', times, serif; background-color: transparent; font-style: normal; "><br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: 'times new roman', 'new york', times, serif; background-color: transparent; font-style: normal; ">And here is the error I
get:</div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: 'times new roman', 'new york', times, serif; background-color: transparent; font-style: normal; "><br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: 'times new roman', 'new york', times, serif; background-color: transparent; font-style: normal; "><span style="font-family: Times; font-size: small; "> ? Error</span><br style="font-family: Times; font-size: small; "><span style="font-family: Times; font-size: 13px; "> ? No convergence. This error exit can be avoided using the NOCHECK option</span><br style="font-family: Times; font-size: small; "><span style="font-family: Times; font-size: small; "> ? The problem occurs in cipro</span><br style="font-family: Times; font-size: small; "><span style="font-family: Times; font-size: 13px; ">
</span><br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: 'times new roman', 'new york', times, serif; background-color: transparent; font-style: normal; ">All the energies are NaNs. When I include Nocheck option it doesn't print all the energies I want, some of them are also NaNs. </div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: 'times new roman', 'new york', times, serif; background-color: transparent; font-style: normal; "><br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: 'times new roman', 'new york', times, serif; background-color: transparent; font-style: normal; ">How can I solve this problem?</div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: 'times new roman', 'new york', times, serif; background-color: transparent; font-style: normal; "><br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: 'times new roman', 'new york', times,
serif; background-color: transparent; font-style: normal; ">Regards,</div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: 'times new roman', 'new york', times, serif; background-color: transparent; font-style: normal; "><br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: 'times new roman', 'new york', times, serif; background-color: transparent; font-style: normal; ">Justyna</div></div></body></html>