Skip to content
  • Home
  • Recent
Collapse
Brand Logo
CRYSTAL23
Latest v1.0.1
Tutorials Try the Demo Get a License
Tutorials Try the Demo Get a License Instagram
undefined

dariag

@dariag
About
Posts
3
Topics
1
Groups
0
Followers
0
Following
0

Posts

Recent Best Controversial

  • Raman CPHF restart
    undefined dariag
    2 May 2025, 10:08

    Yes sure. No problem.
    I'm copying it here below.
    Thank you for the help

    Daria

    Furfural
    CRYSTAL
    0 0 0
    19
    7.83542762    10.92181175    14.94182734    90.000000  90.000000  90.000000
    33
    8    1.907561246186E-01  3.035506248522E-01  4.408415126674E-01
    8   -4.953260939445E-01  3.221701934644E-01  3.435788389827E-01
    6    2.036695655476E-01  3.000622663369E-01  3.482645168957E-01
    6    4.363374159111E-02  2.908170991680E-01  3.122160878064E-01
    1    1.581732742072E-02  2.880586476013E-01  2.419150131741E-01
    6   -7.402527715589E-02  2.893444053747E-01  3.842913887226E-01
    1   -2.109486401803E-01  2.822752418693E-01  3.798189138779E-01
    6    2.099722211847E-02  2.968688203007E-01  4.606664256414E-01
    1   -9.310483322231E-03  2.937832972654E-01 -4.691825366176E-01
    6    3.647591498990E-01  3.132132214593E-01  3.052219591009E-01
    1    3.550467304924E-01  3.168499490771E-01  2.320173417360E-01
    8    2.803460822693E-01 -3.091160241316E-01  4.442088720927E-01
    8   -4.110526913885E-01 -3.641439806750E-01  3.516630126321E-01
    6    2.872037985115E-01 -3.695128622796E-01  3.626185432797E-01
    6    1.245767077225E-01 -3.991101749711E-01  3.362778399038E-01
    1    9.163169834882E-02 -4.467733390550E-01  2.755816936910E-01
    6    1.226510841197E-02 -3.550438914407E-01  4.034527830796E-01
    1   -1.250093786328E-01 -3.609739865930E-01  4.033488316714E-01
    6    1.122081912874E-01 -3.009269785992E-01  4.671425614917E-01
    1    8.596288473646E-02 -2.539158941058E-01 -4.709004162095E-01
    6    4.474098992917E-01 -3.907868742186E-01  3.203804132925E-01
    1    4.349587971852E-01 -4.336723578587E-01  2.540887571847E-01
    8    1.068738713332E-01 -3.851604875541E-02  3.194441316968E-01
    8   -2.354778627755E-01 -1.170305051641E-02  3.709929081706E-01
    6    5.921416878240E-02 -5.109842318475E-03  4.052174692072E-01
    6    2.027905991547E-01  1.001107546720E-02  4.563966208009E-01
    1    2.038099671676E-01  3.508046669402E-02 -4.738476409789E-01
    6    3.453540637796E-01 -1.523126326522E-02  4.003413693017E-01
    1    4.790458182320E-01 -1.335338648893E-02  4.173410231626E-01
    6    2.808235437569E-01 -4.461452496729E-02  3.184022003331E-01
    1    3.367732131084E-01 -7.306049141011E-02  2.558072164743E-01
    6   -1.187612609562E-01  6.696688015001E-03  4.250681762815E-01
    1   -1.454796120848E-01  3.516201574611E-02  4.940534466886E-01
    FREQCALC
    NUMDERIV
    2
    INTENS
    INTRAMAN
    INTCPHF
    END
    END
    BASISSET
    POB-TZVP-REV2
    DFT
    B3LYP-D3
    XLGRID
    ENDdft
    SHRINK
    4 4
    TOLDEE
    10
    SCFDIR
    LEVSHIFT
    6 1
    FMIXING
    30
    TOLINTEG
    7 7 7 7 14
    EXCHSIZE
    13220300
    BIPOSIZE
    13220300
    ENDscf
    

  • Raman CPHF restart
    undefined dariag
    30 Apr 2025, 16:25

    Dear Davide,
    Thank you for the help!
    However, I still have problems with it. The calculation apparently restarted. But after two hours crashed with an I/O problem. Can it be that I need to run it with the NODIIS option form the start? (Not only when I do the RESTART)


  • Raman CPHF restart
    undefined dariag
    15 Apr 2025, 13:42

    Is there a way to restart a Raman calculation that crashed, e.g. for wall time limit on a national supercomputer, at the half of the CPHF cycle (like at the point ELECTRIC FIELD APPLIED ALONG CARTESIAN DIRECTIONS XZ)?

    Thank you

Powered by Crystal Solutions
  • Login

  • Don't have an account? Register

  • Login or register to search.
  • First post
    Last post
0
  • Home
  • Recent