Using DFT as starting point for MCSCF calculation : RO-DFT error
Hello all, I am posting a run issue in DALTON since it seems like the forum website is under development. Also cannot login there. If this is not the right venue for post, I apologize. Please close the issue in that case.
I am trying to run DFT-> MCSCF calculation for a relatively large molecule ( 18 atoms). For the DFT input no special keyword is included except for .COARSE
. The calculation stops after the KS-DFT part stating error in the input as :
Reason: Gradient not implemented for RO-DFT
Contents of the .dal
file is shown below and the full output file is attached at the end of this post.
**DALTON INPUT
.RUN WAVE FUNCTIONS
**WAVE FUNCTIONS
.DFT
B3LYP
.MCSCF
.NEVPT2
*DFT INPUT
.COARSE
*CONFIGURATION INPUT
.SYMMETRY
1
.SPIN MULTIPLICITY
1
.CAS SPACE
10
.ELECTRONS
10
.INACTIVE ORBITALS
56
*OPTIMIZATION
.STATE
1
.MAX CI READ
45
.MAX MACRO ITERATIONS
85
.MAX MICRO ITERATIONS
85
.THRESH
0.2D-6
.OPTIMAL ORBITAL TRIAL VECTORS
*NEVPT2
.THRESH
1.0D-10
**END OF DALTON INPUT
Full file is attached with this post. dft_mcscf.out
Thank you.
Edited by Ankit Raj