[molpro-user] {SPAM}? OPTG fails; No gradient founf for point 0 ZSTATUS=0

[Sebastian Marquardt]

Dear list,

repeatedly an error in my MOLPRO calculations occured. The error
says that "NO GRADIENT (was) FOUND FOR POINT    0 ZSTATUS=0" (log) and
"ERROR IN GETHIS: NO DATA FOUND FOR RCCSD(T)". For the reason that the
program was already running and calculating some energies I cannot
figure out, why MOLPRO is not able to find a gradient. Do I maybe have
to choose another optimiser?

The last lines of the log file and the output are:

output{
 Geometry optimization using default procedure for command RCCSD(T)

 Inactive variables:    RAUAU DIH

 Active variables:      HAU AUAUH3

 Geometry written to block  1 of record 700

 Number of displacements for numerical gradient:      4

 Starting numerical gradient for RCCSD(T)
 Numerical gradient completed. CPU-time:  3979.73 sec, Elapsed:  4126.18
sec

 ERROR IN GETHIS: NO DATA FOUND FOR RCCSD(T)        

 GLOBAL ERROR fehler on processor   0
}





log{
 Numerical gradient completed. CPU-time:  3979.73 sec, Elapsed:  4126.18
sec

 Numerical gradient for RCCSD(T)

 Total Energy          -271.47390152  Dipole moments:    0.000000
0.000000    0.000000

 Variable       Value            Gradient       Hessian
Dipole gradient
 HAU            1.524 ANG     -0.03664290     1.53437746      0.000000
0.000000    0.000000

 Variable       Value            Gradient       Hessian
Dipole gradient
 AUAUH3        34.878 DEG     -0.00568729     0.00142892      0.000000
0.000000    0.000000
 Using points  0 to  0 from record 700.2,  wavefunction
type=RCCSD(T)        

 NO GRADIENT FOUND FOR POINT  0 ZSTATUS= 0
}

The input file is attached.



Btw: Is there any possibility to process a geometry optimisation with a
zmatrix while keeping an angle relaxed and depending on the changed
variable but not optimising this angle (i.e. introducing a constraint
for that angle, available in the optimisation)?

Best regards,

Sebastian Marquardt
-------------- next part --------------
***, (HAu)2

!==== Computer Specifics ===================
memory,950,m
!===========================================

!==== Basis-Set definition =================
basis={
spd,H,aug-cc-pVTZ;c;
spdf,C,aug-cc-pVTZ;c;
ecp,Au,ecp60mdf
spdfg,Au,aug-cc-pVTZ-PP;c}
!============================================

!==== Global Variables ======================
TOKCAL=627.5094706
!============================================


!!!!!! Dimer Calculation and CP CORR !!!!!!!!

!==== Z-Matrix variables ====================
hau   =    1.5237 ang
auauh3=   34.878 degree
hauh4 =   69.756 degree
dih   =    0.000 degree
distances=[2.5,2.6,2.7,2.8,2.9,2.95,3.0,3.05,3.1,3.15,3.2,3.3,3.4,3.5,4.0,4.5,5.0]
!============================================

!==== Loop for distances ====================
i=0                                     !setting counter

do ir=1,#distances                      !starting loop over distance vector
i=i+1                                   !increment counter
rAuAu(i)=distances(ir)                  !setting distance vector rAuAu

!==== Z-Matrix ==============================
geometry={angstrom;
	au1;
	h2,  au1, hau;
        au3, au1, rAuAu(i), h2, auauh3;
        h4,  au3, hau,      h2, 2*auauh3, au1, dih}
!============================================
symmetry,auto,noorient;
text,calculation for complex
rhf;                            	!RHF for total system
rhf;
rccsd(t);                               !rccsd(t) for total system
{optg;
active,hau,auauh3;
}
etot(i)=(energy*TOKCAL)                	!save energy in variable
rHAu(i)=hau
!============================================

!==== Monomer Calculation CP 1 ==============
symmetry,nosym;
text, cp calculation for (HAu)2
dummy
dummy,au3,h4            		!make 1 mol a dummy center
rhf;					!RHF for second mol
rccsd(t);	                        !RCCSD(T) for second mol
emc(i)=(energy*TOKCAL)			!save energy in variable
!============================================

!!!!!!! Monomer Calculation !!!!!!!!!!!!!!!!!

text, seperate calculation for HAu

!==== Z-Matrix monomer ======================
symmetry,auto;
geometry={
au1;
h2, au1,hau}
!============================================
rhf;                            !RHF for single mol
rccsd(t);     	                        !RCCSDT for second mol
emuc(i)=(energy*TOKCAL)                   	!save energy in variable emuc
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

!==== Energy calculations ===================
eintuc(i)=etot(i)-2*emuc                !calculating uncorrected energy
eintc(i)=etot(i)-2*emc(i)               !calculating corrected energy
deltae(i)=eintuc(i)-eintc(i)            !calculating difference
ecp(i)=2*emc(i)-2*emuc                  !calculating counterpoise correction
!============================================

!==== Table plotting procedure ==============
table, rAuAu, rHAu, etot, emc1, emc2, emuc, eintuc, eintc, deltae, ecp
heading, R(AuAu), R(HAu), TOTAL_ENERGY, SINGLE_CORR_1, SINGLE_CORR_2, SINGLE_UNCORR, BONDING_ENERGY_UC, BONDING_ENERGY_C, DELTA_CORR, COUNTERPOISE CORR
save,energies.tab
title,Bonding Interactions in (HAu)2 complexes
!============================================
enddo
---