[molpro-user] The problem occurs in readm!

[Tatiana Korona]

Dear Prashant,

According to the output you sent me your first molecule is an open-shell 
molecule:

1PROGRAM * RHF-SCF (OPEN SHELL)       Authors: W. Meyer, H.-J. Werner


  NUMBER OF ELECTRONS:      14+   13-

while SAPT in Molpro works for closed-shell molecules only.

Best wishes,

Tatiana

On Sat, 21 Nov 2015, Tatiana Korona wrote:

> Dear Prashant,
>
> It is impossible to say what is wrong if you do not send the whole output.
>
> Best wishes,
>
> Tatiana
>
> On Fri, 20 Nov 2015, Prashant Kumar wrote:
>
>> Dear colleagues,
>> 
>> I would highly appreciate if  someone help me to figur out why this error
>> is occurring. Here I am trying to do delta HF calculation.
>> 
>> Monomer A wave function in record 2101.2 Monomer A electrostatic potential
>> in record 1001.3 Monomer B wave function in record 2102.2 Monomer B
>> electrostatic potential in record 1002.3 Overlap matrix in record 1000.3
>> Factor for nonlocal exchange: 1.000000 Factor for VWN correlation in ALDA
>> kernel: 1.000000 Print factor: 0 Density fitting level: 0 Level of
>> calculation: 3 CPKS solver: 1 CPKS convergence threshold: 0.10000000E-05
>> CPKS maximumb number of iterations: 50 Occupied space for monomer A: 5
>> Virtual space for monomer A: 137 Occupied space for monomer B: 9 Virtual
>> space for monomer B: 133
>> Transform atomic integrals
>> ==========================
>> OOVV+OVOV integrals for monomer A
>> 
>> FILE 1 RECORD    1300 OFFSET=          1. NOT FOUND
>> 
>> Records on file 1
>> 
>> IREC   NAME  TYPE        OFFSET    LENGTH   IMPLEMENTATION   EXT   PREV
>> PARENT  MPP_STATE
>>   1     500  VAR          8192.   217602.         df          0      0
>> 0      0
>>   2     610  BASINP     225794.     8192.         df          0      0
>> 0      0
>>   3     700  GEOM       233986.    30044.         df          0      0
>> 0      0
>>   4     900  SYMINP     264030.      628.         df          0      0
>> 0      0
>>   5     950  ZMAT       264658.      160.         df          0      0
>> 0      0
>>   6     970  AOBASIS    264818.      802.         df          0      0
>> 0      0
>>   7    1000  BASIS      265620.     3397.         df          0      0
>> 0      0
>>   8     129  P2S        269017.      672.         df          0      0
>> 0      0
>>   9     960  ABASIS     269689.     8192.         df          0      0
>> 0      0
>>  10    1100  S          277881.    10155.         df          0      0
>> 0      0
>>  11    1400  T          288036.    10155.         df          0      0
>> 0      0
>>  12    1410  V          298191.    10155.         df          0      0
>> 0      0
>>  13    1200  H0         308346.    10155.         df          0      0
>> 0      0
>>  14    1210  H01        318501.    10155.         df          0      0
>> 0      0
>>  15    1080  AOSYM      328656.      150.         df          0      0
>> 0      0
>>  16    1600  SMH        328806.    10153.         df          0      0
>> 0      0
>>  17    1650  MOLCAS     338959.  8852120.         df          0      0
>> 0      0
>>  18    1700  OPER      9191079.    30499.         df          0      0
>> 0      0
>> 
>> ? Error
>> ? Record not found
>> ?
>> 
>> Best,
>> 
>> 
>> -- 
>> *PK*
>> 
>> Good judgment comes from experience;
>> experience comes from bad judgment.
>> 
>
> Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/staff/tania/index.html
> Quantum Chemistry Laboratory, University of Warsaw, Pasteura 1, PL-02-093 
> Warsaw, POLAND
>
>
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Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/staff/tania/index.html
Quantum Chemistry Laboratory, University of Warsaw, Pasteura 1, PL-02-093 Warsaw, POLAND