Molcas Forum

saikatmukherjee

Member

From: Torun, Poland

Registered: 2025-04-22

Posts: 1

CASPT2 gradient error

Hello members,

I am having an error in the CASPT2 gradient calculation. It does not print any specific error. I appreciate any help.

INPUT:
--------

&GATEWAY
 Coord=openmolcas.xyz
 Basis=cc-pvdz
 Group=NoSymm
 RICD

&SEWARD
 DoAnalytical

&RASSCF
 Spin=1
 Nactel=10
 Inactive=11
 Ras2 = 7
 CiRoot = 1 1 1

&CASPT2
 Imagin = 0.1
 CORT
 GRDT

--------------------
--------------------

OUTPUT:
----------
After CASPT2 energy calculation,

  FINAL CASPT2 RESULT:

      Reference energy:        -243.7145182114
      E2 (Non-variational):      -0.5871374935
      Shift correction:          -0.0005108074
      E2 (Variational):          -0.5876483008
      Total energy:            -244.3021665122
      Residual norm:              0.0000004051
      Reference weight:           0.86012

      Contributions to the CASPT2 correlation energy
      Active & Virtual Only:         -0.1251976278
      One Inactive Excited:          -0.2537859606
      Two Inactive Excited:          -0.2081539051


CASE  SYMM ACTIVE-MIX  NON-ACTIVE INDICES          DENOMINATOR     RHS VALUE       COEFFICIENT     CONTRIBUTION
AIVX     1  Mu1.0004  In1.010 Se1.023               1.81826517      0.04514387     -0.02690988     -0.00121482
AIVX     1  Mu1.0016  In1.011 Se1.033               2.57202263      0.06687665     -0.02637891     -0.00176413
BVATP    1  Mu1.0003  Se1.031 Se1.031               2.89485467      0.08119317     -0.02791001     -0.00226610
--

********************************************************************************
  CASPT2 PROPERTY SECTION
--------------------------------------------------------------------------------

 Variance of |WF0>:       0.0000072596

 Solving the Lambda equation for analytic gradients
-----------------------------------------------------------------------------------------------------------------------------
  IT.      VJTU        VJTI        ATVX        AIVX        VJAI        BVAT        BJAT        BJAI        TOTAL       RNORM
-----------------------------------------------------------------------------------------------------------------------------
   1    -0.000000   -0.000000   -0.000000   -0.000001   -0.000000   -0.000000   -0.000001   -0.000001   -0.000003    0.000073
   2    -0.000000   -0.000000   -0.000000   -0.000001   -0.000000   -0.000000   -0.000001   -0.000001   -0.000003    0.000012
   3    -0.000000   -0.000000   -0.000000   -0.000001   -0.000000   -0.000000   -0.000001   -0.000001   -0.000003    0.000003
-----------------------------------------------------------------------------------------------------------------------------

 Lambda  : CPU/WALL TIME=      0.39      0.54
 TRDNS2DO: CPU/WALL TIME=      0.08      0.09
--- Stop Module: caspt2 at Wed Dec 24 15:28:03 2025 /rc=-6 ---
--- Module caspt2 spent 2 seconds ---

.########################.
.# Non-zero return code #.
.########################.