Dear developer team when i try to simulate multiple multiplicity input . i usually got error. Is their any templete or help for me in this regard
I don’t know what you mean by “simulate multiple multiplicity input”. I know what the multiplicity of a molecule is, but those four words together confuse me.
If you want samples of input files, we have a large list.
Actually i want to run sapt0 of system whose multiplicity is 2.
HOpe you will be fine and doing great.
After simulation my input on PSI4, I got an error as given below.
I attched inputs and out files.
I will be great favour for me on your end.
Printing out the relevant lines from the Psithon → Python processed input file:
core.set_global_option(“GUESS”, “gwh”)
core.set_global_option(“BASIS”, “cc-pVDZ”)
core.set_global_option(“DF_BASIS_SCF”, “cc-pVDZ-jkfit”)
core.set_global_option(“DF_BASIS_SAPT”, “cc-pVDZ-ri”)
core.set_global_option(“STABILITY_ANALYSIS”, “follow”)
→ energy(‘sapt0’)
Eelst = psi4.core.variable(“SAPT ELST ENERGY”)
Eexch = psi4.core.variable(“SAPT EXCH ENERGY”)
Eind = psi4.core.variable(“SAPT IND ENERGY”)
Edisp = psi4.core.variable(“SAPT DISP ENERGY”)
ET = psi4.core.variable(“SAPT ENERGY”)
!-------------------------------------------------------!
! !
! Could not converge SCF iterations in 100 iterations. !
! !
!-------------------------------------------------------!
Psi4 stopped on: Monday, 23 August 2021 12:59AM
Psi4 wall time for execution: 2:38:33.42
*** Psi4 encountered an error. Buy a developer more coffee!
*** Resources and help at github.com/psi4/psi4.
uuhfno.dat (3.87 KB)
uhfno.dat (4.2 KB)
(Attachment uuhfno.out is missing)
Please attach the output files. All I see are the inputs.
please find the out file containing error message
(Attachment uuhfno.out is missing)
The file still isn’t there.
here is out file
(Attachment uuhfno is missing)
No, your post still says “Attachment uuhfno is missing”