[molpro-user] MP2 calculation error with Direct integral transformation

[Li Zhenhua]

Dear Molpro users,
I tried to calculate a small molecule with large basis set, cc-pv5z, I can get 
the MP2 energy right with conventional integral transformation. But when I 
use direct method, it just ended with:
 Number of core orbitals:          5 (  3  1  1  0 )
 Number of closed-shell orbitals:  3 (  2  0  1  0 )
 Number of active  orbitals:       1 (  0  1  0  0 )
 Number of external orbitals:    196 ( 66 41 56 33 )
                                                                                                                              
 FILE 1 RECORD  1300 OFFSET=          1. NOT FOUND
                                                                                                                              
 Records on file 1
                                                                                                                              
 IREC   NAME  TYPE        OFFSET    LENGTH   IMPLEMENTATION   EXT   PREV   
PARENT  MPP_STATE
   1     601  BASINP       4096.       42.         df          0      0      0      
0
   2     700  GEOM         4138.    16431.         df          0      0      0      
0
   3     960  ABASIS      20569.        2.         df          0      0      0      
0
   4     900  SYMINP      20571.     1346.         df          0      0      0      
0
   5     500  VAR         21917.    22381.         df          0      0      0      
0
   6     950  ZMAT        44298.       75.         df          0      0      0      
0
   7    1001  BASIS       44373.     4056.         df          0      0      0      
0
   8    1100  S           48429.     5776.         df          0      0      0      
0
   9    1400  T           54205.     5776.         df          0      0      0      
0
  10    1410  V           59981.     5776.         df          0      0      0      
0
  11    1200  H0          65757.     5776.         df          0      0      0      
0
  12    1210  H01         71533.     5776.         df          0      0      0      
0
  13    1080  AOSYM       77309.      107.         df          0      0      0      
0
  14    1600  SMH         77416.     5774.         df          0      0      0      
0
  15     129  P2S         83190.     1143.         df          0      0      0      
0
  16    1650  MOLCAS      84333.   155791.         df          0      0      0      
0
  17    1700  OPER       240124.    17362.         df          0      0      0      
0
                                                                                                                              
 ? Error
 ? Record not found
 ? The problem occurs in readm

My input is:

direct,PAGE_DTRAF=1,DMP2=1
basis=cc-pvdz
int
uhf;
wf,17,2,1;
maxit,200;

basis=cc-pv5z

 int
 uhf;
 wf,17,2,1;
 escf=energy

UMP2

How can I do a direct or semi-direct MP2 calculation?

Best regards.

Zhenhua Li
-- 
Dr. Zhen-Hua Li
Associate Professor
Chem. Dept. 
Fudan University
Handan Rd. 220
Shanghai, 200433
China
Call: 86-21-65643985
Email: lizhenhua at fudan.edu.cn, li_zhenhua at hotmail.com