[molpro-user] punching records with matrop and export

[Eric Brown]

Dear Molpro Users,

	I am interested in getting at the information that is listed in the  
end of a file (I have copied the output to the end of the email.)  For  
example, how would I use matrop and export to get the basis set  
information, or even the z matrix?  I am able to punch the molecular  
orbitals, etc. to disc by:

matrop
export,2140.2,'morbitals.txt'

but such commands as:

matrop
export,1000.1,'basisset.txt"

always end up with an error.  It is possible that I am looking at this  
wrong -- for example, I assume that 2140.2 means record 2140 on file  
#2.   By analogy, it seems like the current basis set would be  
somewhere in 600.1, maybe 960.1, 970.1, 1000.1.  And there is a chance  
that it is in the other records -- 600.2, 600.3, etc. I think that I've  
tried all of the combinations.  Can this information be exported in  
some pretty, self-describing format that I could read with  
post-processing scripts?

Sincerely yours,

Eric



************************************************************************ 
**********************************************************
  DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
               1      19       38.51       500      600      700       
960      900      950      970     1000     1100     1400
                                           VAR    BASINP    GEOM     
ABASIS   SYMINP    ZMAT    AOBASIS   BASIS      S        T
                                          1410     1200     1210      
1080     1600      129     1650     1300     1700
                                            V       H0       H01      
AOSYM     SMH      P2S    MOLCAS    ERIS     OPER

               2       4        0.74       500      700      600     1000
                                           VAR     GEOM    BASINP     
BASIS

               3       4        0.74       500      700      600     1000
                                           VAR     GEOM    BASINP     
BASIS

  PROGRAMS   *        TOTAL    MATROP       INT   RESTART
  CPU TIMES  *         3.17      0.00      3.10      0.01
  REAL TIME  *         4.83 SEC
  DISK USED  *       160.32 MB
   
************************************************************************ 
**********************************************************