Molcas Forum

jak1234

Member

Registered: 2025-06-10

Posts: 1

Calculating kinetic energies for excited states

Hello,

I am relatively new to Molcas, and I want to try to calculate the kinetic energy quantity "Kinetic energy (interpolated)", but for an excited state of something straightforward: the \phi_u state of H2+. 

I understand this is done by default in a ground state with &SCF, but for an excited state I suspect I need to generate the JOBIPH and manipulate it somehow.  ChatGPT is offering suggestions for things to try, but I am spinning circles now. 

I am using pymolcas version py2.29, build 915eb3a273804fab9d0a5728a69568aa that was installed on my Apple M11. 

At one point I was able to write a JOBIPH file to a local scratch directory, but now I can't seem to get that to work anymore.  Here is my input:

&GATEWAY
  Basis=cc-pVDZ
Coord
2
Angstrom
H  0 0 -0.5
H  0 0  0.5
Group  =  XY  Y

&SEWARD

&SCF

&RASSCF
  Spin = 2
  Nactel =   1 0 0
  Frozen =   0 0 0 0
  Inactive = 0 0 0 0
  Ras2 =     2 0 0 0
  CIRoot =   2 2 1
  RasState = 2 2 0
  NewIph
  Save

Thank you in advance for any guidance,