Sent to CCL by: "Ramachandran Chelat" [rcchelat[A]rediffmail.com]
Dear friends,
Thanks to Prof. Peterson for his reply for my earlier posting.
About H2+ I agree that FCI calculation for 1 electron H2+ is
meaningless.
But the same problem happens for all other optimizations.
For example, below is the scaning results for HeH+ system at FCI/cc-
pvQZ level using molpro.
As you see, the scan results shows a minimum at 1.4634 au.
But when I optimize the geometry from two different distances (1.69
& 1.46) , it gives the energy of those two distances as the
optimized geometry.
From the out file it is clear that optimization steps
initiated
properly.
However, it prints the initial energy as the optimized results.
It seems that the convergence is not achieved although it prints the
energy in the last.
I am not getting the optimized structure either in the .log file or
in .out file
I am using the Molpro Version 2006.1
I have attached the input and output files for your kind information
! $Revision: 2006.0 $
***,HeH+intermediate-example-FCI
memory,50,m
geometry={He;
H1,He,r1(i)
}
distances
=
[0.6,0.7,0.8,0.9,1.0,1.1,1.2,1.3,1.3885,1.4,1.4632,1.4634,1.5,1.6,1.7,1.8
,
1.9,1.931059,2.0,2.1,2.2,2.3,2.4,2.5,2.6,2.7,2.8,2.9,3.0,3.2,3.4,3.6,3.8,4.0,4.5,5
.0,6.0,7.0,8.0,9.0,10.0,20.0]
i=0 !initialize a counter
do ir1=1,#distances !loop over distances for O-H1
i=i+1 !increment counter
r1(i)=distances(ir1) !save r1 for this geometry
basis=cc-pvQz !define basis
{HF
wf,charge=1,spin=0
}
fci;
efci(i)=energy !save scf energy for this
geometr
enddo
{table,r1,efci !produce a table with results
head, r1,FCI !modify column headers for table
save,HeHplus.tab !save the table in file
HeHplus.tab
title,Results for HeHplus, basis $basis !title for table
}
.600000 -2.35001369
.700000 -2.59653051
.800000 -2.74877774
.900000 -2.84392314
1.000000 -2.90323595
1.100000 -2.93950114
1.200000 -2.96070893
1.300000 -2.97200449
1.388500 -2.97647841
1.400000 -2.97677518
1.463200 -2.97748524
1.463400 -2.97748528
1.500000 -2.97728912
1.600000 -2.97508201
1.700000 -2.97119995
1.800000 -2.96635764
1.900000 -2.96104361
1.931059 -2.95935255
2.000000 -2.95559048
2.100000 -2.95022178
2.200000 -2.94508373
2.300000 -2.94026719
2.400000 -2.93582336
2.500000 -2.93177518
2.600000 -2.92812571
2.700000 -2.92486424
2.800000 -2.92197097
2.900000 -2.91942031
3.000000 -2.91718352
3.200000 -2.91353120
3.400000 -2.91077953
3.600000 -2.90871995
3.800000 -2.90718198
4.000000 -2.90603421
4.500000 -2.90428686
5.000000 -2.90345146
6.000000 -2.90282074
7.000000 -2.90261298
8.000000 -2.90252412
9.000000 -2.90248010
10.000000 -2.90245590
20.000000 -2.90241368
But when I optimize the geometry from two different distances, it
gives the energy of those two distances as the optimized geometry.
From the out file it is clear that optimization steps
initiated
properly.
However, it prints the initial energy as the optimized results.
It also seems that the convergence is not achieved although it
prints the energy in the last.
I am not getting the optimized structure either in the .log file or
in .out file
I am using the Molpro Version 2006.1
input file:
***,HeH+ example-FCI
memory,150,m
geometry={He;
H1,He,r1
}
r1=1.46
basis=cc-pvQz
!define basis
{hf
wf,charge=1,spin=0
}
fci
optg
=
=
=
======================================================================
part of the out put file for the distance 1.46 atomic unit
=
=
======================================================================
Optimization point 1
Variable Last Current
Next Gradient Hessian
E(FCI) / Hartree .00000000 -2.97748298 .00000000
R1 / BOHR .00000000 1.46000000
1.45610632 .00128627 .33034831
Convergence: .00000000 (line search) .
00389368 .00128627 (total)
Optimization point 2
Variable Last Current
Next Gradient Hessian
E(FCI) / Hartree -2.97748298 -2.98028234 .00000000
R1 / BOHR 1.46000000 1.45610632
1.45440416 .00039126 .22986190
Convergence: .00000000 (line search) .
00170216 .00039126 (total)
Optimization point 3
Variable Last Current
Next Gradient Hessian
E(FCI) / Hartree -2.98028234 -2.98185605 .00000000
R1 / BOHR 1.45610632 1.45440416
1.45443278 -.00000669 .23379242
Convergence: .00000000 (line search) .
00002862 .00000669 (total)
END OF GEOMETRY OPTIMIZATION. TOTAL CPU: 11.8 SEC
ITER. ENERGY(OLD) ENERGY(NEW) DE GRADMAX
GRADNORM GRADRMS STEPMAX STEPLEN STEPRMS
1 -2.97748298 -2.98028234 -.00279936 .00128627 .
00128627 .00128627 .00389368 .00389368 .00389368
2 -2.98028234 -2.98185605 -.00157371 .00039126 .
00039126 .00039126 .00170216 .00170216 .00170216
3 -2.98185605 -2.98182783 .00002822 .00000669 .
00000669 .00000669 .00002862 .00002862 .00002862
Geometry written to block 1 of record 700
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 18 2.68 500 610 700
900 950 970 1000 1100 1400 1410
VAR BASINP GEOM
SYMINP ZMAT AOBASIS BASIS S T V
1200 1210 1080
1600 129 960 1650 1700
H0 H01 AOSYM
SMH P2S ABASIS MOLCAS OPER
2 3 .29 700 1000 2100
GEOM BASIS RHF
PROGRAMS * TOTAL FCI FCI HF INT
CPU TIMES * 14.29 2.47 1.88 0.04 0.46
REAL TIME * 14.70 SEC
DISK USED * 17.01 MB
SF USED * .20 MB
**********************************************************************************************************************************
FCI HF-SCF
-2.97748298 -2.93287638
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======================================================================
part of the out put file for the distance 1.69 atomic unit
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======================================================================
Quadratic Steepest Descent - Minimum Search
Optimization point 1
Variable Last Current
Next Gradient Hessian
E(FCI) / Hartree .00000000 -2.97164111 .00000000
R1 / BOHR .00000000 1.69000000
1.41635627 .04380375 .16007582
Convergence: .00000000 (line search) .
27364373 .04380375 (total)
Optimization point 2
Variable Last Current
Next Gradient Hessian
E(FCI) / Hartree -2.97164111 -15.26931437 .00000000
R1 / BOHR 1.69000000 1.41635627
1.38167732 .00492688 .14207111
Convergence: .00000000 (line search) .
03467895 .00492688 (total)
Optimization point 3
Variable Last Current
Next Gradient Hessian
E(FCI) / Hartree -15.26931437 -19.86401961 .00000000
R1 / BOHR 1.41635627 1.38167732
1.40206356 -.00702739 .34471252
Convergence: .00000000 (line search) .
02038624 .00702739 (total)
Optimization point 4
Variable Last Current
Next Gradient Hessian
E(FCI) / Hartree -19.86401961 -17.09342828 .00000000
R1 / BOHR 1.38167732 1.40206356
1.40128096 .00028054 .35847378
Convergence: .00000000 (line search) .
00078260 .00028054 (total)
Optimization point 5
Variable Last Current
Next Gradient Hessian
E(FCI) / Hartree -17.09342828 -17.19613572 .00000000
R1 / BOHR 1.40206356 1.40128096
1.40123645 .00001510 .33918500
Convergence: .00000000 (line search) .
00004450 .00001510 (total)
END OF GEOMETRY OPTIMIZATION. TOTAL CPU: 20.8 SEC
ITER. ENERGY(OLD) ENERGY(NEW) DE GRADMAX
GRADNORM GRADRMS STEPMAX STEPLEN STEPRM
S
1 -2.97164111 -15.26931437 -12.29767326 .04380375 .
04380375 .04380375 .27364373 .27364373 .273643
73
2 -15.26931437 -19.86401961 -4.59470524 .00492688 .
00492688 .00492688 .03467895 .03467895 .03467895
3 -19.86401961 -17.09342828 2.77059132 .00702739 .
00702739 .00702739 .02038624 .02038624 .02038624
4 -17.09342828 -17.19613572 -.10270743 .00028054 .
00028054 .00028054 .00078260 .00078260 .00078260
5 -17.19613572 -17.20198531 -.00584959 .00001510 .
00001510 .00001510 .00004450 .00004450 .00004450
Geometry written to block 1 of record 700
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 18 2.68 500 610 700
900 950 970 1000 1100 1400 1410
VAR BASINP GEOM
SYMINP ZMAT AOBASIS BASIS S T V
1200 1210 1080
1600 129 960 1650 1700
H0 H01 AOSYM
SMH P2S ABASIS MOLCAS OPER
2 3 .29 700 1000 2100
GEOM BASIS RHF
PROGRAMS * TOTAL FCI FCI HF INT
CPU TIMES * 23.51 2.65 1.89 0.05 0.60
REAL TIME * 25.10 SEC
DISK USED * 17.03 MB
SF USED * .54 MB
**********************************************************************************************************************************
FCI HF-SCF
-2.97164111 -2.92672974
**********************************************************************************************************************************
Variable memory released
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