Molcas Forum

lwang

Member

Registered: 2024-10-14

Posts: 13

CASSCF optimizes track reading issues

I'm optimizing the guanine casscf structure under PCM, and I'm using MP2 track reading, so my first step casscf should read the MP2 track, so in the next loop, will the casscf read the MP2 track? What track should it be if it's not read?
My input file is as follows：

&GATEWAY
coord =g.XYZ
 basis =Aug-cc-pvdz
 group = C1
 RF-input
 PCM-model; solvent= water
 End of RF-input
RICD
>>> EXPORT MOLCAS_MAXITER = 500
>>> DO WHILE
&SEWARD
    DoAnalytical
&RASSCF
   FILEORB =g.1.MP2Orb
   Charge = 0
   spin=1
   nActEl=12 0 0
   Ras2=12
   ciroot =1 1 1
   Rlxroot=1
   RFROot=1
 &SLAPAF
 >>> END DO