QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Shan on July 13, 2012, 12:13

Title: benzene SET: got different charging energies than in manual in SET phase
Post by: Shan on July 13, 2012, 12:13

Dear expert,
i have a doubt which i ignored earlier.

when i calculated the charging energies of benzene in SET phase as given in benzene set manual, i got some different readings than in manual.
i used ATK 11.2.2.

values i got..
                   charging energy(i got)        charging energy(in manual)
    +2             -9.8                               -10.17
    +1             -7.9                               -7.5 
     0              -1.03                              0.1
    -1             0.722                              2.35


Am i did any wrong? But i calculated it thrice by following the manual.

please clarify...
thanks & regards
Bhushan

Title: Re: benzene SET: got different charging energies than in manual in SET phase
Post by: Shan on July 13, 2012, 14:13

got it . this is because of the version change. i am using 11.2.2. manual is for 11.8.

Title: Re: benzene SET: got different charging energies than in manual in SET phase
Post by: Nordland on July 13, 2012, 16:47

I would really recommend updating it to 11.2.3 or 11.8 or 12.2

Title: Re: benzene SET: got different charging energies than in manual in SET phase
Post by: Anders Blom on July 13, 2012, 19:17

Indeed, 11.2.3 offers quite many improvements over 11.2.2, as you can read at http://quantumwise.com/publications/news-archive/127

If you email us we can provide download links for 11.2.3, your license will support it.

Title: Re: benzene SET: got different charging energies than in manual in SET phase
Post by: Shan on July 13, 2012, 19:21

thank you very much.