Subject: BH&HLYP in G94?

From: <[email-masked]>
Date: Fri, 27 Dec 96 21:30:09 TAIST

Dear all,
         I tried to use the functional BH&HLYP of DFT in G94,
      but it did not work. And I saw the explaination of this
      functional in G94.OLD/bsd/l1.hlp. So, I think it must have
      something wrong in my input file. Please check for me.
      Any reply will be appreciate!
      The followings are the input and output file I got,
input:
     1  $rungaussian
     2  %chk=hcooh-h2-ts-dft-bh
     3  #n bhandhlyp/6-31g**  scf=direct  optcyc=5
     4  scfcyc=100  opt=(ts,noeigen,z-matrix) test
     5
     6  -------hcooh-h2-ts-dft-bh-------
     7
     8  0  1
     9  C
    10  O  1  r1
    11  O  1  r2  2  a1
    12  H  1  r3  3  a2  2  d1
    13  H  3  r4  1  a3  4  d2
    14
    15  r1=1.1760
    16  r2=1.2600
    17  r3=1.4470  d
    18  r4=1.3079  d
    19  a1=147.0
    20  a2=99.16
    21  a3=68.33
    22  d1=180.0
    23  d2=0.0

output:

       Gaussian 94:  IBM-RS6000-G94RevB.1 16-Apr-1995
                        27-Dec-1996
       **********************************************
       %chk=hcooh-h2-ts-dft-bh
    
----------------------------------------------------------------------
       #n bhandhlyp/6-31g** scf=direct optcyc=5 scfcyc=100
          opt=(ts,noeigen,z-matrix) test
----------------------------------------------------------------------
       QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE.
       #N BHANDHLYP/6-31G** SCF=DIRECT OPTCYC=5 SC
          '
       Last state="GCL"
       TCursr= 2897 LCursr=   3
       Error termination via Lnk1e in /Exp/proj/p002/g94/l1.exe.
       Job cpu time:  0 days  0 hours  0 minutes   .1 seconds.
       File lengths (MBytes):  RWF=    1 Int=    0 D2E=    0 Chk=    1 Scr=
1
      bsh: 12730 Memory fault: A memory image file is created as "core".

=====================================================================
  Chiu-Ling Lin                 | E-mail: [email-masked]
  Department of chemistry       |         
  National Tsing Hua University |  Phone: 886-35-721634 
  Hsinchu, Taiwan 30043         |    Fax: 886-35-711082
=====================================================================