[molpro-user] The problem occurs in readm!

[Prashant Kumar]

Dear Tatiana,

Thank you very much for you to point out my input error. Now when I did
performed the calculation again, everything went OK and the calculation
gave me reasonable and comparable energy with other method.

Best,

Prashant

On 22 November 2015 at 22:11, Tatiana Korona <tania at tiger.chem.uw.edu.pl>
wrote:

> 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
>>
>>
>> _______________________________________________
>> Molpro-user mailing list
>> Molpro-user at molpro.net
>> http://www.molpro.net/mailman/listinfo/molpro-user
>>
>>
> 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
>
>


-- 
*PK*

Good judgment comes from experience;
experience comes from bad judgment.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20151123/7d499804/attachment-0001.html>