[molpro-user] Matrop: V matrix with ECP not correct?
Łukasz Rajchel
lrajchel1981 at gmail.com
Thu Jul 2 21:20:14 BST 2015
Dear Molpro Users,
with Matrop one can save H0 and V matrices. V is a part of H0, and for an AB dimer in dimer-centred basis sets (DCBS),
(1) VAB = VA + VB
(2) VA = H0AB - H0B
(3) VB = H0AB - H0A
since kinetic parts are identical for AB, A and B in DCBS.
Now, if I use Matrop to save H0 and V matrices using an all-electron basis set for a dimer and monomers, the V matrices from Matrop and (2) / (3) are identical, as shown in the ArKr_VDZ.{inp,out} files.
This is not the case when ECPs are used, Matrop-saved VA and VB matrices are not the same as (2) and (3). From other calculations I verified that only the latter ones are correct. This is shown in ArKr_ECP.{inp,out_last} files (I trimmed the outputs to Matrop parts only, for VDZ only first row is shown for the sake of brevity - all other rows are zeros as well).
I'd be really grateful for some clarification on the issue.
Best wishes,
--
=====================================================================
Łukasz Rajchel
Faculty of Chemistry
University of Duisburg-Essen
Universitätsstraße 5
45117 Essen
Germany
=====================================================================
-------------- next part --------------
***, ArKr
basis = {
Ar = ECP1
Kr = ECP1
}
symmetry,nosym
geometry = {
Ar
Kr, Ar, R
}
R = 4 ANG
! dimer AB
dummy
{rhf}
data,copy,1200.1,1210.2
! monomer A
dummy,Kr
{rhf}
data,copy,1200.1,1211.2
{matrop
load,Epot
save,Epot,3601.2,triang
}
! monomer B
dummy,Ar
{rhf}
data,copy,1200.1,1212.2
{matrop
load,Epot
save,Epot,3602.2,triang
}
{matrop
load,H0AB,triang,1210.2
load,H0A,triang,1211.2
load,H0B,triang,1212.2
! VA = H0AB - H0B
! VB = H0AB - H0A
add,VA,1.0,H0AB,-1.0,H0B
add,VB,1.0,H0AB,-1.0,H0A
! VA and VB saved by matrop
load,VAmatrop,triang,3601.2
load,VBmatrop,triang,3602.2
! compute and print differencies
add,VAdiff,1.0,VA,-1.0,VAmatrop
add,VBdiff,1.0,VB,-1.0,VBmatrop
print,VAdiff
print,VBdiff
}
-------------- next part --------------
PROGRAM * MATROP
Operator V loaded to EPOT
Matrix EPOT saved in record 3602.2
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 7.51 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1420 1200 1210 1080 1600 1650 1300 1700
T V ECP H0 H01 AOSYM SMH MOLCAS ERIS OPER
2 11 0.60 700 1000 520 2100 1210 2101 1211 3601 2102 1212
GEOM BASIS MCVARS RHF H0 RHF H0 EPOT RHF H0
3602
EPOT
PROGRAMS * TOTAL MATROP DATA RHF INT MATROP DATA RHF INT DATA RHF
CPU TIMES * 0.78 0.06 0.00 0.06 0.05 0.05 0.00 0.06 0.06 0.00 0.05
REAL TIME * 0.89 SEC
DISK USED * 12.26 MB
**********************************************************************************************************************************
PROGRAM * MATROP
Matrix H0AB loaded from record 1210.2
Matrix H0A loaded from record 1211.2
Matrix H0B loaded from record 1212.2
VA = H0AB - H0B
VB = H0AB - H0A
Matrix VAMATROP loaded from record 3601.2
Matrix VBMATROP loaded from record 3602.2
VADIFF = VA - VAMATROP
VBDIFF = VB - VBMATROP
MATRIX VADIFF
SYMMETRY BLOCK 1.1
0.77126468 0.00000000 0.00000000 -0.00000000 0.00000560 0.00000000 0.00000000 -0.00031685
0.00000000 0.38516967 0.00000000 0.00000000 0.00000000 0.00000860 0.00000000 0.00000000
0.00000000 0.00000000 0.38516967 0.00000000 0.00000000 0.00000000 0.00000860 0.00000000
-0.00000000 0.00000000 0.00000000 0.38516967 0.00000346 0.00000000 0.00000000 -0.00014426
0.00000560 0.00000000 0.00000000 0.00000346 0.00000000 0.00000000 0.00000000 -0.00000000
0.00000000 0.00000860 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000860 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
-0.00031685 0.00000000 0.00000000 -0.00014426 -0.00000000 0.00000000 0.00000000 0.00000022
MATRIX VBDIFF
SYMMETRY BLOCK 1.1
0.00000000 0.00000000 0.00000000 0.00000000 0.00000863 0.00000000 0.00000000 -0.00000689
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000176 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000176 0.00000000
0.00000000 0.00000000 0.00000000 0.00000001 0.00004747 0.00000000 0.00000000 -0.00003737
0.00000863 0.00000000 0.00000000 0.00004747 0.61364593 0.00000000 0.00000000 -0.00000000
0.00000000 0.00000176 0.00000000 0.00000000 0.00000000 0.32324744 0.00000000 0.00000000
0.00000000 0.00000000 0.00000176 0.00000000 0.00000000 0.00000000 0.32324744 0.00000000
-0.00000689 0.00000000 0.00000000 -0.00003737 -0.00000000 0.00000000 0.00000000 0.32324744
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 7.51 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1420 1200 1210 1080 1600 1650 1300 1700
T V ECP H0 H01 AOSYM SMH MOLCAS ERIS OPER
2 11 0.60 700 1000 520 2100 1210 2101 1211 3601 2102 1212
GEOM BASIS MCVARS RHF H0 RHF H0 EPOT RHF H0
3602
EPOT
PROGRAMS * TOTAL MATROP MATROP DATA RHF INT MATROP DATA RHF INT DATA
CPU TIMES * 0.83 0.05 0.06 0.00 0.06 0.05 0.05 0.00 0.06 0.06 0.00
REAL TIME * 0.95 SEC
DISK USED * 12.26 MB
**********************************************************************************************************************************
MATROP/AR=ECP1,KR=ECP1 energy= 0.000000000000
RHF-SCF RHF-SCF RHF-SCF
-17.86553478 -20.67323640 -38.53843575
**********************************************************************************************************************************
Variable memory released
-------------- next part --------------
***, ArKr
basis = VDZ
symmetry,nosym
geometry = {
Ar
Kr, Ar, R
}
R = 4 ANG
! dimer AB
dummy
{rhf}
data,copy,1200.1,1210.2
! monomer A
dummy,Kr
{rhf}
data,copy,1200.1,1211.2
{matrop
load,Epot
save,Epot,3601.2,triang
}
! monomer B
dummy,Ar
{rhf}
data,copy,1200.1,1212.2
{matrop
load,Epot
save,Epot,3602.2,triang
}
{matrop
load,H0AB,triang,1210.2
load,H0A,triang,1211.2
load,H0B,triang,1212.2
! VA = H0AB - H0B
! VB = H0AB - H0A
add,VA,1.0,H0AB,-1.0,H0B
add,VB,1.0,H0AB,-1.0,H0A
! VA and VB saved by matrop
load,VAmatrop,triang,3601.2
load,VBmatrop,triang,3602.2
! compute and print differencies
add,VAdiff,1.0,VA,-1.0,VAmatrop
add,VBdiff,1.0,VB,-1.0,VBmatrop
print,VAdiff
print,VBdiff
}
-------------- next part --------------
PROGRAM * MATROP
Matrix H0AB loaded from record 1210.2
Matrix H0A loaded from record 1211.2
Matrix H0B loaded from record 1212.2
VA = H0AB - H0B
VB = H0AB - H0A
Matrix VAMATROP loaded from record 3601.2
Matrix VBMATROP loaded from record 3602.2
VADIFF = VA - VAMATROP
VBDIFF = VB - VBMATROP
MATRIX VADIFF
SYMMETRY BLOCK 1.1
-0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
-0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
More information about the Molpro-user
mailing list