I am showing the input files of calculation of water SCF energy using wB97XD/cc-pvDZ. I have also referred to the topic-

to check if I have missed anything.

===== Gaussian input ==============

#p wb97xd/cc-pvdz

test against qchem

0 1

H 0.000000 -0.115747 1.133769

H 0.000000 1.109931 -0.113383

O 0.000000 0.005817 -0.020386

====================================================

====== QChem input ===================================

$molecule

0 1

H 0.000000 -0.115747 1.133769

H 0.000000 1.109931 -0.113383

O 0.000000 0.005817 -0.020386

$end

#
$rem

EXCHANGE wb97x-d

BASIS cc-pvDZ

SCF_CONVERGENCE 8

XC_GRID 3

THRESH 16

MAX_SCF_CYCLES 600

SCF_ALGORITHM diis

MAX_CIS_CYCLES 50

MEM_STATIC 300

MEM_TOTAL 2000

SYMMETRY true

$end

The SCF energy from Gaussian is -76.3609300087 and

from QChem is -76.3604630209.

At present, the two energies differ from the fourth decimal, which is still non-negligible for me to proceed with other calculations. Can anyone suggest if there are other variables to be set in QCHEm for me to match Gaussian results?

Thanks,

Jayashree