[molpro-user] QUERY

[Meera Cheviri]

Dear molpro users and developers,

             I am trying to optimize a structure with TDDFT method, I
obtain positive energies from orbital 38.1 on in the SCF. It seems the SCF
is not properly converged. could please tell how can i change the orbitals,
population for better convergence.


Input file :

  ***,Phenylalanine
 memory,10,M


 geometry={
 O       -1.426455000      1.310307000      1.485474000
 O       -2.301490000      1.479678000     -0.577223000
 N       -3.028258000     -1.251983000     -0.072127000
 C       -0.601740000     -1.079053000     -0.802630000
 C       -1.703236000     -0.714008000      0.235470000
 C        0.781471000     -0.573264000     -0.459293000
 C        1.283969000      0.597172000     -1.038892000
 C        1.580821000     -1.253314000      0.467578000
 C       -1.854669000      0.800007000      0.314360000
 C        2.547962000      1.077525000     -0.698982000
 C        2.843646000     -0.776299000      0.810294000
 C        3.331372000      0.393011000      0.227795000
 H       -0.916751000     -0.691397000     -1.775651000
 H       -0.589589000     -2.171665000     -0.876852000
 H       -1.402629000     -1.078077000      1.219880000
 H        0.681324000      1.134779000     -1.763882000
 H        1.213996000     -2.169180000      0.921289000
 H       -2.992297000     -2.260179000     -0.178654000
 H       -3.378730000     -0.852623000     -0.938077000
 H        2.921532000      1.983945000     -1.162573000
 H        3.448851000     -1.319311000      1.527830000
 H        4.315506000      0.764022000      0.490917000
 H       -1.537423000      2.273022000      1.440450000
 }
  basis={
  default,vtz
  set,mp2fit
  default,vtz/mp2fit
  set,jkfit
  default,vtz/jkfit }
  ks,ecerf;save,2100.2
  df-tddft,nexcit=10,orb=2100.2

Output :  Orbital energies:

         1.1          2.1          3.1          4.1          5.1
6.1          7.1          8.1          9.1         10.1
    -16.774952   -16.739380   -12.193224    -8.412737    -8.366978
-8.339927    -8.339720    -8.338111    -8.337510    -8.336919

        11.1         12.1         13.1         14.1         15.1
 16.1         17.1         18.1         19.1         20.1
     -8.335871    -8.335529    -0.656175    -0.564164    -0.491656
-0.470467    -0.393627    -0.353104    -0.331393    -0.291532

        21.1         22.1         23.1         24.1         25.1
 26.1         27.1         28.1         29.1         30.1
     -0.238512    -0.221946    -0.203826    -0.187451    -0.174717
-0.155682    -0.119627    -0.109006    -0.098105    -0.092669

        31.1         32.1         33.1         34.1         35.1
 36.1         37.1         38.1         39.1         40.1
     -0.082528    -0.078810    -0.076077    -0.071084    -0.049564
-0.031941    -0.014010     0.001354     0.008120     0.016103

        41.1         42.1         43.1         44.1         45.1
 46.1
      0.021074     0.028495     0.060518     0.082445     0.163530
 0.172839

positive values are highlighted using red color

Regards,
Meera Cheviri
Research scholar
ASL,Department of Physics
Bharathiar University
Coimbatore. 641046
INDIA.
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