[molpro-user] The problem occurs in readm!
Prashant Kumar
prashantkbio at gmail.com
Mon Nov 23 09:35:58 CET 2015
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.
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