I'm a new user of Molpro program and I want to perform ECP calculations for the system containing Mo atom. Input file was prepared as follows:

***,m3cbbp

memory,8,mw

Gprint,basis,orbitals

geometry={

15

m3cbbp

Mo -0.09716000 0.26637500 0.00000000

O -1.79419000 0.36496300 0.00000000

O 0.04006900 2.19948500 0.00000000

O 1.84082000 0.42802900 0.00000000

C 0.04006900 -1.27345300 1.36729600

C 0.04006900 -1.27345300 -1.36729600

C 0.11682800 -2.09591500 0.00000000

H -0.82289600 2.62378800 0.00000000

H 2.43733100 1.17741700 0.00000000

H 0.96061600 -1.32683200 1.93153400

H 0.96061600 -1.32683200 -1.93153400

H -0.83986900 -1.51200600 1.94764000

H -0.83986900 -1.51200600 -1.94764000

H 1.06949600 -2.61087700 0.00000000

H -0.72011600 -2.78328300 0.00000000

}

basis={def2-qzvpp,

! Q=14., MEFIT, HF, Ref A7.

ECP,Mo,28,4,0;

1; 2,1.000000,0.000000;

2; 2,9.129908,175.676315; 2,4.483216,23.476129;

2; 2,7.834779,123.152561; 2,4.709617,19.424631;

2; 2,6.747459,49.376617; 2,3.388006,9.974707;

2; 2,9.360000,-24.705856; 2,4.680000,-4.092287;

! Referenzen:

! Unveröffentlicht:

! [A7] Dirk Andrae, Diplomarbeit (1989)

}

hf

ccsd(t)

eccsdt(i)=energy

---

I only know that the error is in the definition of the base, but I have no idea how I should write this correctly to do ECP calculations with a def2-qzvpp basis set.