[molpro-user] sjk at anl.gov

[Klippenstein, Stephen J.]

Molpro Users,

 

            I'm trying to do an anharmonic vibrational analysis for the
transition state in NH2 + OH -> NH + H2O. My input is:

 

***, nh2+oh->nh+h2o

memory,100,M

 

geometry={ang,mass,nosymm

 n1

 h1 n1 rnh1

 h2 n1 rnh2 h1 ahnh

 x1 h2 2.   n1 90.  h1 180.

 o1 h2 roh1 x1 aohx n1 b180a

 h3 o1 roh2 h2 ahoh x1 b0a

}

 RNH1 =    1.03659370

 RNH2 =    1.09376210

 AHNH =  101.15541661

 ROH1 =    1.39844098

 AOHX =  121.12773900

 B180A = 187.10981061

 ROH2  =   0.97606056

 AHOH  =  97.60508881

 B0A   = 104.52716539

 

basis=cc-pvdz

 

{rhf;wf,18,1,2;orbprint,3}

{multi;closed,8;occ,10;orbprint,3}

rs2,shift=0.2

optg,grad=6,root=2

{frequencies,symm=nosymm

print,low=50}

 

label1

{rhf;wf,18,1,2;orbprint,3}

{multi;closed,8;occ,10;orbprint,3}

rs2,shift=0.2

 

surf,start1D=label1,dipole=1,sym=nosymm

vscf,dipole=1,combi=1

vci,dipole=1,version=1,combi=1

---

 

 

 

            When MOLPRO 2008 gets to the surf part of the calculation I
get the error message: 

 

 

 

 

 PROGRAM * SURF (Surface generation)   Authors: G. Rauhut 2004, T.
Hrenar 2005

 READM: TRYING TO READ BEYOND RECORD BOUNDARY:

 RECORD     5450.2  EXTENSION= 1  OFFSET=         20.  ADDRESS=
94147.  LEN=         324  LENREST=          72

 

 Records on file 2

 

 IREC   NAME  TYPE        OFFSET    LENGTH   IMPLEMENTATION   EXT   PREV
PARENT  MPP_STATE

   1     700  GEOM         4096.    30522.         df          0      0
0      1

   2    1000  BASIS       34618.     1376.         df          0      0
0      1

   3    2100  RHF         35994.    13952.         df          0      0
0      1

   4    2140  MCSCF       49946.    11008.         df          0      0
0      1

   5    5300  HESS        60954.      273.         df          0      0
0      1

   6     701  GEOM        62195.    31378.         df          0      0
0      1

   7    5301  HESS        93573.      312.         df          0      0
0      1

   8    5400  FREQ        93885.      242.         df          0      0
0      1

   9    5450  NMOD        94127.      272.         df          0      0
0      1

  10    2101  RHF         94399.    13952.         df          0      0
0      1

  11    2141  MCSCF      108351.    11008.         df          0      0
0      1

 

 

            The analogous input seems to work fine for NH2. What am I
doing wrong?

 

            Stephen Klippenstein

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20090326/b481214a/attachment.html>