Molcas Forum

shuoshuo

Member

From: Beijing Normal University

Registered: 2017-10-18

Posts: 35

Problem when running SURFACEHOP task

hello molcas experts,

Recently, I was trying to use openmolcas for Surface Hopping. I used the input example in the manual.
But, the result seems incorrect. The input geometry is ok, the first geometry in  .md.xyz is totally different.
During the calculation, the geometry become more and more abnormal.
Did anyone encounter a same problem?
Or could anyone figure out what is going on?
Thank you.

&GATEWAY
  COORD
    6
    Angstrom
    C  0.00031448  0.00000000  0.04334060
    N  0.00062994  0.00000000  1.32317716
    H  0.92882820  0.00000000 -0.49115611
    H -0.92846597  0.00000000 -0.49069213
    H -0.85725321  0.00000000  1.86103989
    H  0.85877656  0.00000000  1.86062860
  BASIS= 3-21G
  GROUP= nosym

>> FOREACH ITER in (1 .. 1000)
  &SEWARD
>> IF ( $ITER = 1 )
  &RASSCF
    LUMORB
    FileOrb= $Project.GssOrb
    Symmetry= 1
    Spin= 1
    nActEl= 2 0 0
    Inactive= 7
    RAS2= 2
    CIroot= 3 3 1
>> COPY $Project.JobIph $Project.JobOld
>> ENDIF
  &RASSCF
    JOBIPH; CIRESTART
    Symmetry= 1
    Spin= 1
    nActEl= 2 0 0
    Inactive= 7
    RAS2= 2
    CIroot= 3 3 1
    MDRLXR= 2
>> COPY $Project.JobIph $Project.JobOld
  &surfacehop
    TULLY
    SUBSTEP = 200
    DECOHERENCE = 0.1
    PSUB
  &ALASKA
  &Dynamix
    VELVer
    DT= 10.0
    VELO= 3
    THER= 2
    TEMP=300
>> END DO

md.xyz

    6

 C     -0.10081531    -1.18014287    -0.72118450
 N      1.01191113    -1.02095720     0.78347417
 H      4.90139020    -1.47626372    -1.94482958
 H      0.59365671    -0.52535832     3.69737073
 H      1.34649749    -2.05249648     0.92960318
 H      3.34263006    -2.85465370    -0.18392594
    6

 C     -0.20196553    -2.36034659    -1.48578839
 N      2.02327318    -2.04206990     0.24375172
 H      8.87352052    -2.95323558    -3.39782385
 H      2.11588849    -1.05067005     7.88585758
 H      3.55035068    -4.10411636    -0.00188401
 H      5.82727181    -5.70884801    -2.22938412
    6

 C     -0.30311794    -3.54069716    -2.25048033
 N      3.03482865    -3.06341445    -0.29605760
 H     12.84603350    -4.43049978    -4.85095403
 H      3.63831500    -1.57604999    12.07486335
 H      5.75346823    -6.15460075    -0.93335191
 H      8.31230808    -8.56326920    -4.27510830
    6

 C     -0.40428707    -4.72127014    -3.01531517
 N      4.04658581    -4.08496686    -0.83597284
 H     16.81925810    -5.90807969    -6.30435314
 H      5.16103034    -2.10153071    16.26465317
 H      7.95683334    -8.20527857    -1.86496913
 H     10.79784045   -11.41817918    -6.32120482

input and outputs

Last edited by shuoshuo (2017-11-15 13:44:27)