[molpro-user] NACME calculations
Andy May
MayAJ1 at cardiff.ac.uk
Mon Jul 22 10:37:01 BST 2013
Diwaker,
1) This is test input which resides under the testjobs/ directory for
source code builds. Although it's really there to test the Molpro build,
it's just a regular input file (see attached if you're interested).
2) I tried running the example and it gave the numbers expected in the
manual. Which version of Molpro are you using? If you can send me the
details, eg. binary name, or CONFIG file if from source, full output
file etc. and I will investigate.
Best wishes,
Andy
On 19/07/13 11:34, diwaker kumar wrote:
> Dear, molpeo users..
> i have few questions regarding NACME CALCULATIONS
>
> 1) from where i can get the example lif_nacme.test, as i am unable to
> locate it
>
> 2) i run the same example give in the manual of molpro as
> Lif_nacme.com for Lif NACME calculations but my output differs from the
> output given in the manual . both outputs are as below.. any comments
> for this?
> thanks in advance...
>
> mu output for file lif_nacme.com <http://lif_nacme.com>
>
>
> Non-adiabatic couplings for LiF
> R NACME1P NACME1M NACMEAV NACME2
> 10.0 0.00000000 0.00000000 0.00000000 -0.22600196
> 10.5 -0.22600196 -0.22600196 -0.22600196 -0.51247315
> 11.0 -0.51247315 -0.51247315 -0.51247315 0.76377346
> 11.5 0.76377346 0.76377346 0.76377346 0.42636915
> 12.0 0.42636915 0.42636915 0.42636915 0.19205838
> 12.5 0.19205838 0.19205838 0.19205838 0.09715012
> 13.0 0.09715012 0.09715012 0.09715012 0.05474641
> 13.5 0.05474641 0.05474641 0.05474641 0.03323417
> 14.0 0.03323417 0.03323417 0.03323417 0.02122937
> 14.5 0.02122937 0.02122937 0.02122937 0.01406018
> 15.0 0.01406018 0.01406018 0.01406018 0.00956297
> 15.5 0.00956297 0.00956297 0.00956297 0.00663650
> 16.0 0.00663650 0.00663650 0.00663650 0.00467744
> 16.5 0.00467744 0.00467744 0.00467744 0.00333543
> 17.0 0.00333543 0.00333543 0.00333543 0.00239925
> 17.5 0.00239925 0.00239925 0.00239925 0.00173577
> 18.0 0.00173577 0.00173577 0.00173577 0.00126005
> 18.5 0.00126005 0.00126005 0.00126005 0.00091558
> 19.0 0.00091558 0.00091558 0.00091558 0.00066438
> 19.5 0.00066438 0.00066438 0.00066438 0.00048104
> 20.0 0.00048104 0.00048104 0.00048104 0.00034663
>
>
> output given in the manual
>
> Non-adiabatic couplings for LiF
>
> R NACME1P NACME1M NACMEAV NACME2
> 10.0 -0.22828936 -0.22328949 -0.22578942 -0.22578942
> 10.5 -0.51777034 -0.50728914 -0.51252974 -0.51252974
> 11.0 0.76672943 0.76125391 0.76399167 0.76399167
> 11.5 0.42565202 0.42750263 0.42657733 0.42657733
> 12.0 0.19199878 0.19246799 0.19223338 0.19223338
>
>
>
>
> thanks
> yours sincerely
> Diwaker
> Research Scholar
> School of Basic sciences
> Indian Institute of technology Mandi(H.P)
> +919736660660
> Email Id-:
> diwakerphysics at gmail.com <mailto:diwakerphysics at gmail.com>
> diwakerphysics at yahoo.in <mailto:diwakerphysics at yahoo.in>
>
>
>
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user
>
-------------- next part --------------
***,lif test for difference gradient and non-adiabatic coupling
memory,1,m
zf=10
zli=0
gthresh,energy=1.d-10,gradient=1.d-8,step=1.d-6,orbital=1.d-8,civec=1.d-8
Basis={
s,li,h09,,7;c,1.4;
s,li,.1,.05,.023;
p,li,.4,.08,.03;
s,f,h1006,,9;c,1.4;
s,f,.37,.14;
p,f,h0905,,4;c,1.2;
p,f,.34,.13;
d,f,2,.5;}
symmetry;orient,noorient;geometry={li,,,,zli;f,,,,zf}
drli=0 bohr
drf=0.01 bohr
zf=10 bohr
zli=0 bohr
int;
if(orbital.eq.0) then
hf;
endif
text,minimize energy difference
multi;closed,2;occ,5,1,1;wf,12,1;state,2;
multi;closed,2;occ,6,2,2;pspace,1;wf,12,1;state,2;natorb,2140.2;
cpmcscf,dgrad,1.1,2.1,accu=1.d-8
optg,grad=1.d-6;active,zf;hessian,nomodel;method,rf;update,bfgs=15;
rmin=zf-zli bohr
emin=energy
demin=energy(2)-energy(1)
zf=rmin bohr
rli=0 bohr
int;
text,compute non-adiabatic coupling
multi;closed,2;occ,6,2,2;pspace,1.0;wf,12,1;state,2;orbital,2140.2;
copt,1.d-8,,1,,,20
intopt,,20
cpmcscf,nacm,2.1,1.1,accu=1.d-10,save=5101.1;
cpmcscf,nac2,2.1,1.1,accu=1.d-10,save=5102.1;
cpmcscf,dgrad,1.1,2.1,accu=1.d-10,save=5103.1;
cpmcscf,grad,1.1,accu=1.d-10,save=5104.1;
cpmcscf,grad,2.1,accu=1.d-10,save=5105.1;
forces;nacm,5101.1;varsav
nacme1=gradz
forces;samc,5102.1;varsav
nacme2=gradz
forces;samc,5103.1;varsav
dgrad=gradz
forces;samc,5104.1;varsav
grad1=gradz
forces;samc,5105.1;varsav
grad2=gradz
ci;noexc;thresh,coeff=10;state,2;save,6000.2;orbit,2140.2;dm,9000.2;
repeat=0
label
text,compute non-adiabatic coupling by finite differences
zf=rmin+drf bohr
zli=drli bohr
data,nen,1
int;
multi;closed,2;occ,6,2,2;pspace,1;wf,12,1;state,2;start,2140.2;orbital,2141.2;diab,2140.2,method=-2
copt,1.d-8,,1,,,20
intopt,,20
ci;noexc;thresh,coeff=10;state,2;save,6001.2;orbit,2141.2;
ci;trans,6000.2,6001.2;dm,9100.2;
zf=rmin-drf bohr
zli=-drli bohr
int;
multi;closed,2;occ,6,2,2;pspace,1;wf,12,1;state,2;orbital,2142.2;diab,2140.2,method=-2
copt,1.d-8,,1,,,20
intopt,,20
ci;noexc;thresh,coeff=10;state,2;save,6002.2;orbit,2142.2;
ci;trans,6000.2,6002.2;dm,9200.2;
ddr,2*(drli+drf)
orbital,2140.2,2141.2,2142.2;
density,9000.2,9100.2,9200.2;
if(repeat.eq.0) nac_num(2)=nacme
if(repeat.eq.1) nac_num(1)=nacme
if(repeat.eq.0) then
text,now repeat with Li displaced
repeat=1
drli=0.01
drf=0
goto label,-1
endif
atom=['Li','F']
z=[zli,zf]
test:
show,rmin,grad1,grad2,dgrad,nacme1,nacme2,nac_num
RMIN_OLD = 10.37166340
GRAD1_OLD = [ -0.00468470 , 0.00468470 ]
GRAD2_OLD = [ -0.00468470 , 0.00468470 ]
DGRAD_OLD = [ 2.29267234D-10, -2.29284248D-10]
NACME1_OLD = [ -0.64229122 , 0.61926108 ]
NACME2_OLD = [ -0.64229122 , 0.61926108 ]
NAC_NUM_OLD = [ -0.64225174 , 0.61922054 ]
ierr=0
if(abs(rmin_old-rmin).gt.1.d-5) ierr=1
if(max(abs(grad1_old-grad1)).gt.1.d-7) ierr=1
if(max(abs(grad2_old-grad2)).gt.1.d-7) ierr=1
if(max(abs(dgrad_old-dgrad)).gt.2.d-8) ierr=1
if(max(abs(nacme1_old)-abs(nacme1)).gt.1.d-5) ierr=1
if(max(abs(nacme2_old)-abs(nacme2)).gt.1.d-5) ierr=1
if(max(abs(nac_num_old)-abs(nac_num)).gt.1.d-5) ierr=1
if(ierr.eq.0) then
table,atom,z,grad1,grad2,grad2-grad1,dgrad,nacme1,nacme2,nac_num
save,test.log
title,Results for job lif_nacme, rmin=$rmin, energies=$emin
title,No errors detected in job lif_nacme.test
else
table,atom,z,grad1,grad2,grad2-grad1,dgrad,nacme1,nacme2,nac_num
save,test.log
title,Results for job lif_nacme, rmin=$rmin, energies=$emin
title,ERRORS DETECTED in job lif_nacme.test; please check output.
endif
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