[molpro-user] Reading initial guess from different geometry

[Peterson, Kirk]

Dear Lianrui,

In general this shouldn’t be a problem. Do you get the same result when you leave out the OVL option in the start?

regards,

-Kirk

On Aug 28, 2017, at 9:08 PM, 胡连瑞 <hulianrui at iccas.ac.cn<mailto:hulianrui at iccas.ac.cn>> wrote:




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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