Hi,<br><br>I am doing a SA-CASSCF optimization and frequency calculation for BH2 radical. Unfortunately, the total energy doesn't seem to match. Or may be i am doing something wrong which i couldn't figure out myself. Here below are the part of my input and output information. Any help would be appreciated.<br>
<br>***BH2 sa2-cas-fvas-optimization. a1 and b1 states are averaged<br>memory,200,m<br>gexpec,dm,qm<br>cartesian<br>basis={<br>spd,h,avtz;<br>spdf,b,avtz}<br><br>symmetry,x,z;<br>geometry={angstrom;<br>h1<br>b h1 r1<br>h2 b r1 h1 a1}<br>
<br>r1= 1.18742314<br>a1=120.<br><br>{hf;wf,6,1,0} !starting wf is cation<br><br>{multi;CPMCSCF,GRAD,STATE=1.1;<br>orbprint,5;print,civector;<br>wf,7,1,1;<br>wf,7,2,1}<br><br>{optg}<br>symmetry,nosym;<br>{multi;CPMCSCF,GRAD,STATE=1.1;<br>
print,civector;closed,1;occ,7;<br>wf,7,1,1;state,2}<br>{frequencies}<br><br>---<br>Optimization point 5<br> <br> Variable                      Last           Current        Next           Gradient       Hessian<br> <br> E(MULTI000) / Hartree     -25.79212071   -25.79212099     0.00000000<br>
 R1 / ANGSTROM               1.20752227     1.20799450     1.20807458    -0.00013788     1.62314763<br> A1 / DEGREE               127.12900962   127.16248290   127.17309401    -0.00000036     0.00002834<br> Convergence:                0.00000000  (line search)     0.00023917     0.00007583  (total)<br>
 <br> END OF GEOMETRY OPTIMIZATION.    TOTAL CPU:        35.8 SEC<br>.<br>.<br>.<br>       MULTI        OPTG(MULTI)        MULTI           HF-SCF<br>    -25.74493733    -25.79212100    -25.73507280    -25.43015545<br><br>
---<br><br>regards,<br>venky<br><br><br><br>