# [molpro-user] Energy doesn't match wrt to opt and Freq for BH2 radical in SA-CASSCF

t s venkatesan venkateshtsv at gmail.com
Wed Jan 5 19:04:51 GMT 2011

```Hi,

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.

***BH2 sa2-cas-fvas-optimization. a1 and b1 states are averaged
memory,200,m
gexpec,dm,qm
cartesian
basis={
spd,h,avtz;
spdf,b,avtz}

symmetry,x,z;
geometry={angstrom;
h1
b h1 r1
h2 b r1 h1 a1}

r1= 1.18742314
a1=120.

{hf;wf,6,1,0} !starting wf is cation

orbprint,5;print,civector;
wf,7,1,1;
wf,7,2,1}

{optg}
symmetry,nosym;
print,civector;closed,1;occ,7;
wf,7,1,1;state,2}
{frequencies}

---
Optimization point 5

Variable                      Last           Current        Next

E(MULTI000) / Hartree     -25.79212071   -25.79212099     0.00000000
R1 / ANGSTROM               1.20752227     1.20799450     1.20807458
-0.00013788     1.62314763
A1 / DEGREE               127.12900962   127.16248290   127.17309401
-0.00000036     0.00002834
Convergence:                0.00000000  (line search)     0.00023917
0.00007583  (total)

END OF GEOMETRY OPTIMIZATION.    TOTAL CPU:        35.8 SEC
.
.
.
MULTI        OPTG(MULTI)        MULTI           HF-SCF
-25.74493733    -25.79212100    -25.73507280    -25.43015545

---

regards,
venky
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