[molpro-user] hessian input in saddle point calculation

Tue Apr 16 19:27:07 BST 2013

 Dear developers and users of molpro

How can i input my hessian (below) taken from precaclulation?
What options should i add, in what format shell hessian be?

"Variable Value Gradient Hessian Dipole gradient
AA 1.393 ANG -0.03256223 2.37624959 0.000000 0.000000 0.000000
Variable Value Gradient Hessian Dipole gradient
AS 1.503 ANG 0.00077191 1.16902214 0.000000 0.000000 0.000000
Variable Value Gradient Hessian Dipole gradient
AN 122.448 DEG 0.00005895 0.00009302 0.000000 0.000000 0.000000
Variable Value Gradient Hessian Dipole gradient
AS1 1.506 ANG 0.00119903 1.15416029 0.000000 0.000000 0.000000
Variable Value Gradient Hessian Dipole gradient
AN1 121.896 DEG 0.00007416 0.00009246 0.000000 0.000000 0.000000
Variable Value Gradient Hessian Dipole gradient
TA1 160.712 DEG 0.00018189 0.00074588 0.000000 0.000000 0.000000
Variable Value Gradient Hessian Dipole gradient
AS2 1.077 ANG -0.02521897 1.43511591 0.000000 0.000000 0.000000
Variable Value Gradient Hessian Dipole gradient
AN2 117.880 DEG 0.00002193 0.00007586 0.000000 0.000000 0.000000
Variable Value Gradient Hessian Dipole gradient
TA2 -0.029 DEG 0.00004190 0.00002855 0.000000 0.000000 0.000000
Variable Value Gradient Hessian Dipole gradient
AS3 1.076 ANG -0.02519849 1.43878754 0.000000 0.000000 0.000000
Variable Value Gradient Hessian Dipole gradient
AN3 117.799 DEG 0.00002572 0.00007438 0.000000 0.000000 0.000000
Variable Value Gradient Hessian Dipole gradient
TA3 1.625 DEG 0.00003297 0.00003092 0.000000 0.000000 0.000000
Variable Value Gradient Hessian Dipole gradient
AS4 1.084 ANG -0.02051972 1.36820981 0.000000 0.000000 0.000000
Variable Value Gradient Hessian Dipole gradient
AN4 110.851 DEG 0.00004396 0.00006795 0.000000 0.000000 0.000000
Variable Value Gradient Hessian Dipole gradient
TA4 31.006 DEG 0.00000297 0.00005158 0.000000 0.000000 0.000000
Variable Value Gradient Hessian Dipole gradient
AS5 1.084 ANG -0.02021767 1.36838200 0.000000 0.000000 0.000000
Variable Value Gradient Hessian Dipole gradient
AN5 111.071 DEG 0.00003229 0.00006776 0.000000 0.000000 0.000000
Variable Value Gradient Hessian Dipole gradient
TA5 151.256 DEG -0.00000319 0.00005185 0.000000 0.000000 0.000000
Variable Value Gradient Hessian Dipole gradient
AS6 1.088 ANG -0.01986884 1.33500359 0.000000 0.000000 0.000000
Variable Value Gradient Hessian Dipole gradient
AN6 110.578 DEG 0.00004122 0.00006406 0.000000 0.000000 0.000000
Variable Value Gradient Hessian Dipole gradient
TA6 -89.114 DEG 0.00000293 0.00005161 0.000000 0.000000 0.000000
Variable Value Gradient Hessian Dipole gradient
AS7 1.085 ANG -0.02065400 1.35735208 0.000000 0.000000 0.000000
Variable Value Gradient Hessian Dipole gradient
AN7 110.977 DEG 0.00004990 0.00006753 0.000000 0.000000 0.000000
Variable Value Gradient Hessian Dipole gradient
TA7 38.451 DEG 0.00000361 0.00005158 0.000000 0.000000 0.000000
Variable Value Gradient Hessian Dipole gradient
AS8 1.083 ANG -0.01994507 1.37528515 0.000000 0.000000 0.000000
Variable Value Gradient Hessian Dipole gradient
AN8 111.254 DEG 0.00002757 0.00006819 0.000000 0.000000 0.000000
Variable Value Gradient Hessian Dipole gradient
TA8 159.038 DEG -0.00000279 0.00005219 0.000000 0.000000 0.000000
Variable Value Gradient Hessian Dipole gradient
AS9 1.088 ANG -0.02014459 1.33380388 0.000000 0.000000 0.000000
Variable Value Gradient Hessian Dipole gradient
AN9 110.555 DEG 0.00004239 0.00006396 0.000000 0.000000 0.000000
Variable Value Gradient Hessian Dipole gradient
TA9 -81.027 DEG -0.00001009 0.00005147 0.000000 0.000000 0.000000
Variable Value Gradient Hessian Dipole gradient
R1 2.156 ANG 0.01952250 0.39308607 0.000000 0.000000 0.000000
Variable Value Gradient Hessian Dipole gradient
AN10 100.567 DEG -0.00025710 0.00149411 0.000000 0.000000 0.000000
Variable Value Gradient Hessian Dipole gradient
TA10 -95.666 DEG -0.00032116 0.00069852 0.000000 0.000000 0.000000
Variable Value Gradient Hessian Dipole gradient
R2 2.126 ANG 0.02075258 0.12378671 0.000000 0.000000 0.000000
Variable Value Gradient Hessian Dipole gradient
AN11 99.321 DEG -0.00022113 0.00102183 0.000000 0.000000 0.000000
Variable Value Gradient Hessian Dipole gradient
TA11 -91.585 DEG -0.00027184 0.00071686 0.000000 0.000000 0.000000
Variable Value Gradient Hessian Dipole gradient
R 1.330 ANG -0.00695207 1.03834546 0.000000 0.000000 0.000000
Variable Value Gradient Hessian Dipole gradient
AN12 98.452 DEG -0.00001558 0.00033879 0.000000 0.000000 0.000000
Variable Value Gradient Hessian Dipole gradient
TA12 17.049 DEG -0.00018075 0.00042992 0.000000 0.000000 0.000000
Variable Value Gradient Hessian Dipole gradient
0.000 0.00000000 0.00000000 0.000000 0.000000 0.000000
Variable Value Gradient Hessian Dipole gradient
0.000 0.00000000 0.00000000 0.000000 0.000000 0.000000
Variable Value Gradient Hessian Dipole gradient
0.000 0.00000000 0.00000000 0.000000 0.000000 0.000000
Variable Value Gradient Hessian Dipole gradient
0.000 0.00000000 0.00000000 0.000000 0.000000 0.000000
Variable Value Gradient Hessian Dipole gradient
0.000 0.00000000 0.00000000 0.000000 0.000000 0.000000
Variable Value Gradient Hessian Dipole gradient
0.000 0.00000000 0.00000000 0.000000 0.000000 0.000000"

in my sadpoint search:
***for molpro
memory,400,m
geomtyp=zmat
geometry={
C
C,1,AA;
C,1,AS,2,AN;
C,2,AS1,1,AN1,3,TA1;
H,1,AS2,2,AN2,4,TA2;
H,2,AS3,1,AN3,3,TA3;
H,3,AS4,1,AN4,2,TA4;
H,3,AS5,1,AN5,2,TA5;
H,3,AS6,1,AN6,2,TA6;
H,4,AS7,2,AN7,1,TA7;
H,4,AS8,2,AN8,1,TA8;
H,4,AS9,2,AN9,1,TA9;
O,1,R1,2,AN10,4,TA10;
O,2,R2,1,AN11,3,TA11;
O,13,R,1,AN12,2,TA12;
end
AA=1.3934151 Ang
AS=1.5032345 Ang
AN=122.4483497 Degree
AS1=1.5064038 Ang
AN1=121.8955932 Degree
TA1=160.7121682 Degree
AS2=1.0768532 Ang
AN2=117.8797467 Degree
TA2=-0.0286588 Degree
AS3=1.0761391 Ang
AN3=117.7989532 Degree
TA3=1.6253089 Degree
AS4=1.0841113 Ang
AN4=110.8514586 Degree
TA4=31.0063048 Degree
AS5=1.0838039 Ang
AN5=111.0714546 Degree
TA5=151.2563619 Degree
AS6=1.0875160 Ang
AN6=110.5776817 Degree
TA6=-89.1138783 Degree
AS7=1.0852438 Ang
AN7=110.9767565 Degree
TA7=38.4508612 Degree
AS8=1.0830632 Ang
AN8=111.2539404 Degree
TA8=159.0380662 Degree
AS9=1.0875012 Ang
AN9=110.5548057 Degree
TA9=-81.0273108 Degree
R1=2.1562870 Ang
AN10=100.5666315 Degree
TA10=-95.6660161 Degree
R2=2.1261480 Ang
AN11=99.3211681 Degree
TA11=-91.5849702 Degree
R=1.3302494 Ang
AN12=98.4521284 Degree
TA12=17.0486476 Degree
}
basis={O=AVDZ,C=AVDZ,H=AVDZ,Cl=AVDZ}
{uhf;wf,56,1,0,0}
{multi,MAXIT=512;cpmcscf,hess,accu=1.d-4;occ,32;closed,21;wf,56,1,0,0}
{rs2c,shift=0.3,maxit=512,maxit=512}
{optg,root=2,gradient=1.d-4,method=diis,readhess,baker,maxit=512;numhess,hstep=-1}
---

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