Subject: [Q] Input file of IRCMax Method

From: Hohjai Lee <hohjai_y{at}korea.ac.kr>
Date: Thu, 29 Apr 2004 20:33:51 +0900 (GMT+09:00)

Untitled

Hello,&nbsp;colleague!
&nbsp;
I&nbsp;tried&nbsp;IRCmax&nbsp;Method&nbsp;for&nbsp;the&nbsp;transition&nbsp;state&nbsp;of&nbsp;radical&nbsp;dissociation&nbsp;process&nbsp;with&nbsp;following&nbsp;input&nbsp;file.
&nbsp;
#T&nbsp;IRCmax&nbsp;(CBS-QB3:MP2(FC)/6-31G(d),&nbsp;calcFC)
&nbsp;
TSa
&nbsp;
0 2C C 1 r2 C 2 r3 1 a3O 2 r4 1 a4 3 d4H 4 r5 2 a5 1 d5H 1 r6 2 a6 3 d6H 1 r7 2 a7 3 d7Variables:r2=1.3427717r3=1.2919009a3=158.53179606r4=2.00543011
....&nbsp;and&nbsp;so&nbsp;on
&nbsp;
However,&nbsp;immediately,&nbsp;I&nbsp;faced&nbsp;the&nbsp;error&nbsp;message&nbsp;-&nbsp;"QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE"
&nbsp;
What's&nbsp;wrong&nbsp;with&nbsp;my&nbsp;input&nbsp;file?&nbsp;And&nbsp;what&nbsp;can&nbsp;I&nbsp;do&nbsp;to&nbsp;carry&nbsp;out&nbsp;this&nbsp;calculation?
&nbsp;
Thanks.
&nbsp;
Hohjai&nbsp;Lee&nbsp;([email-masked])
&nbsp;
&nbsp;