[CPMD-list] How to get the the unoccupied orbitals in every md step?

=?gb2312?B?ycyyqA==?= bshang at mail.ustc.edu.cn
Fri Mar 16 03:33:16 CET 2007


Dear CPMD users,
     I know it is possible to get the unoccupied orbitals with the keyword
KOHN-SHAM ENERGIES, which is most likely a single point calculation. Is there any
way to output the unoccupied orbitals in every molecular dynamic step? BOMD may be
a good choice, if there are any keywords in CPMD to output the orbitals in every
md step? 
     The Path-integral method will be used, if CPMD can not solve this problem
above, is there any other software can do?
     Best regards,
     Bo Shang

        





------------------------------
 B.Shang
 Ph.D. Candidate,
 Hefei National Laboratory for Physical Sciences at   the Microscale,
 University of Science and Technology of China,
 Hefei, Anhui, 230026,
 People's Republic of China
 Tel.: 86-551-3606428
 Fax.: 86-551-3602969
 E-mail: bshang at mail.ustc.edu.cn


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