[molpro-user] Where should I put CPHF line in the MP2 calculation?
Jing Yang
yang15 at sas.upenn.edu
Fri Oct 31 21:44:55 GMT 2014
Dear all,
I am trying to modify the threshold and maxiteration of CPHF. My input is shown below. It went through at the beginning. However, the CPHF calculation still uses the default value and max iteration. I am wondering where and how should put the CPHF command in the input file. Thanks you very much.
Sincerely,
Jing Yang
memory,100,m
basis={
!
! SILVER (1s,1p,1d,1f)
! SILVER (1s,1p,1d,1f)
s, AG , 0.0162000
c, 1.1, 1
p, AG , 0.0152000
c, 1.1, 1
d, AG , 0.0620000
c, 1.1, 1
f, AG , 0.4449000
c, 1.1, 1
! Effective core Potentials
ECP, ag, 28, 4 ;
1; ! g-ul potential
2,1.0000000,0.0000000;
2; ! s-ul potential
2,12.5677140,255.0547710;
2,6.9976620,36.9833930;
4; ! p-ul potential
2,11.3164960,60.7157050;
2,10.9580630,121.4438890;
2,7.1114000,10.1718660;
2,6.7733190,20.4865640;
4; ! d-ul potential
2,8.9284370,29.5049380;
2,11.1025670,44.0187360;
2,5.5432120,5.3683330;
2,3.9288350,7.4083750;
2; ! f-ul potential
2,11.0129130,-12.6234030;
2,11.0198980,-16.7643270;
}
cartesian
geomtyp=XYZ
geometry={
1
METAL CARTESIAN COORDINATES
Ag 0.00000000 0.00000000 0.00000000
}
set,charge=1.0
hf
{mp2
cphf,1,thrcphf=1.d-3,maxit=100
core,0
polari,dm,sm,mltp3}
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