Molcas Forum

shuoshuo

Member

From: Beijing Normal University

Registered: 2017-10-18

Posts: 35

Cho_X_Init failed when trying MC-PDFT

Dear all,

I'm trying to use MC-PDFT to optimize structure.
Here is my input file

&GATEWAY
 coord = ez.xyz
 basis = cc-pVDZ
 group = nosym
 RICD

>>> Export MOLCAS_MAXITER=100
>>> Export MOLCAS_REDUCE_PRT=NO
>>> DO WHILE

&SEWARD
  DoAnalytical
  grid input
    grid=fine
  end of grid input
  
  >> If (iter = 1)
    &SCF
  >> EndIf
 
&RASSCF
 nactel   = 2 0 0
 ras2     = 2
 inactive = 44
 symmetry = 1
 spin     = 1
 ciroot   = 1 1 1 
 rlxroot  = 1
 lumorb

&MCPDFT
 KSDFT=TPBE
 GRADient
 
&SLAPAF
Cartesian
>>> ENDDO

It failed at &ALASK with information as follow

 DFT contribution computed for a moving grid.
 
 RI-ERI gradients!


Cho_X_Init: two-electron integrals not Cholesky decomposed!


 ###############################################################################
 ###############################################################################
 ###                                                                         ###
 ###                                                                         ###
 ###     Drvg1_RI: Cho_X_Init failed                                         ###
 ###                                                                         ###
 ###                                                                         ###
 ###############################################################################
 ###############################################################################

I'm confused by "two-electron integrals not Cholesky decomposed". RICD is used, why it report this warning.

Best,
shuo

Last edited by shuoshuo (2018-02-27 07:12:06)