[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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