[molpro-user] Reading initial guess from different geometry

[胡连瑞]

Dear molpro users,




Using the 2012 version, when I trying to read initial guess from a different geometry, with an input file like this one

***,1m-c1ts-c7,dft cc-pVDZ reading guess from 3m-add1-c2.wfu

memory,800,m

file,2,1m-c1ts-c7.wfu,old

 

gprint,basis,civector;

gthresh,printci=0.05;

orient,noorient;

 

geometry={angstrom;

1 Ni              0    0.43638300    1.56107200    3.29811200

2 O               0    1.89542900    0.10681300    3.60920000

2 O               0    1.40053400    2.28216500    4.70817500

2 O               0   -0.90119100    2.87583000    4.00207400

3 C               0    0.57112500    2.25120900   -0.04106600

3 C               0   -0.39327900    3.73582700    4.91127100

3 C               0    0.93945700    3.45861400    5.27645000

3 C               0    1.76724600    4.16986300    6.16244600

3 C               0    3.03642600    3.69065300    6.46175400

3 C               0    3.47958800    2.48680000    5.88946900

3 C               0    2.63970300    1.79528200    5.01821200

3 C               0    2.87371900    0.51233500    4.40883800

}

 

basis={

ni=wcvtz-dk

h=vdz-dk

c=vdz-dk

o=vdz-dk}

 

dkroll=1

dkho=2




{multi; start,2144.2,ovl,nocheck; occ,77; closed,65; maxit,40; wf,142,1,0; state,1; wf,142,1,2; state,1; canorb,2145.2,state=1.1}




put,molden,1m-c1ts-c7.molden;orb,2140.2

it’s always stuck in the first iteration step like this

……

Number of orbital rotations:    23187   (   780 Core/Active  18915 Core/Virtual   0 Active/Active   3492 Active/Virtual)

 Total number of variables:    1504227

 

 

 ITER. MIC  NCI  NEG     ENERGY(VAR)     ENERGY(PROJ)   ENERGY CHANGE     GRAD(0)  GRAD(ORB)   GRAD(CI)     STEP       TIME




Is molpro prohibits reading initial guess from a different structures? Any suggestions?

 

Best wishes,

Lianrui






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