Hello, colleague!
I tried IRCmax Method for the transition state of radical dissociation process with following input file.
#T IRCmax (CBS-QB3:MP2(FC)/6-31G(d), calcFC)
TSa
0 2
C
C 1 r2
C 2 r3 1
a3
O 2 r4 1 a4 3 d4
H 4 r5 2 a5 1 d5
H 1 r6 2 a6 3 d6
H 1 r7 2 a7 3
d7
Variables:
r2=1.3427717
r3=1.2919009
a3=158.53179606
r4=2.00543011
.... and so on
However, immediately, I faced the error message - "QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE"
What's wrong with my input file? And what can I do to carry out this calculation?
Thanks.
Hohjai Lee (hohjai_y-: at :-korea.ac.kr)