Integration
Before starting any energy calculations, the geometry and basis set must be defined in GEOMETRY
and BASIS
blocks, respectively. By default, two electron integrals are evaluated once and stored on disk. This behaviour may be overridden by using the input command gdirect
(see section INTEGRALDIRECT CALCULATIONS (GDIRECT)) to force evaluation of integrals on the fly. Molpro checks if the oneand twoelectron integrals are available for the current basis set and geometry, automatically computing them if necessary. The program also recognizes automatically if only the nuclear charges have been changed, as is the case in counterpoise calculations. In this case, the twoelectron integrals are not recomputed.
By default a point charge nuclear model is used for all atoms. Alternatively, a Gaussian nuclear model can be used by setting
SET,FNUC=1
before the first energy evaluation (a value of 0 corresponds to a point charge nucleus). Alternatively, this also can be given as an option to the INT
command:
INT,FNUC=1
Sorted integrals
If the integrals are stored on disk, immediately after evaluation they are sorted into complete symmetrypacked matrices, so that later program modules that use them can do so as efficiently as possible. As discussed above, it is normally not necessary to call the integral and sorting programs explicitly, but sometimes additional options are desired, and can be specified using the INT
command, which should appear after geometry and basis specifications, and before any commands to evaluate an energy.
INT
, [[NO]SORT
,] [SPRI=
value]
SORT
, [SPRI=
value]
INT,NOSORT;SORT
can be used to explicitly separate the integral evaluation and sorting steps, for example to collect separate timing data. With value set to more than 1 in the SPRI
option, all the twoelectron integrals are printed.
The detailed options for the integral sort can be specified using the AOINT
parameter set, using the input form
AOINT
, key1=value1, key2=value2, $\dots$
AOINT
can be used with or without an explicit INT
command.
The following summarizes the possible keys, together with their meaning, and default values.
 c_final Integer specifying the compression algorithm to be used for the final sorted integrals. Possible values are 0 (no compression), 1 (compression using 1, 2, 4 or 8byte values), 2 (2, 4 or 8 bytes), 4 (4, 8 bytes) and 8. Default: 0
 c_sort1 Integer specifying the compression algorithm for the intermediate file during the sort. Default: 0
 c_seward Integer specifying the format of label tagging and compression written by the integral program and read by the sort program. Default: 0
 compress Overall compression; c_final, c_seward and c_sort1 are forced internally to be not less than this parameter. Default: 1
 thresh Real giving the truncation threshold for compression. Default: $0.0$, which means use the integral evaluation threshold (
GTHRESH,TWOINT
)  io String specifying how the sorted integrals are written. Possible values are
molpro
(standardMolpro
record on file 1) andeaf
(Exclusiveaccess file).eaf
is permissible only if the program has been configured for MPP usage, and at presentmolpro
is implemented only for serial execution.molpro
is required if the integrals are to be used in a restart job. For maximum efficiency on a parallel machine,eaf
should be used, since in that case the integrals are distributed on separate processorlocal files.
For backwardcompatibility purposes, two convenience commands are also defined: COMPRESS
is equivalent to AOINT,COMPRESS=1
, and NOCOMPRESS
is equivalent to AOINT,COMPRESS=0
.
Imported hamiltonian
It is possible to import the secondquantised hamiltonian completely from outside Molpro
. In order to do so, it is necessary to set up a job that simulates the desired calculation by having a basis set of exactly the same dimensions as the one to be imported. One can then import the hamiltonian using the command
HAMILTONIAN
,filename
filename is the name of a file that contains the hamiltonian in FCIDUMP format, which can be produced using Molpro’s {FCI,DUMP=}
facility, or by another method.
Note that this facility is fragile, and is limited to energyonly calculations. Attempts to calculate gradients or other properties will inevitably fail. At present, the implementation does not support the use of pointgroup symmetry.
INTEGRALDIRECT CALCULATIONS (GDIRECT)
References:
Direct methods, general: M. Schütz, R. Lindh, and H.J. Werner, Mol. Phys. 96, 719 (1999).
Linear scaling LMP2: M. Schütz, G. Hetzer, and H.J. Werner J. Chem. Phys. 111, 5691 (1999).
Most methods implemented in MOLPRO
can be performed integraldirect, i.e., the methods are integral driven with the twoelectron integrals in the AO basis being recomputed whenever needed, avoiding the bottleneck of storing these quantities on disk. Exceptions are currently full CI (FCI), perturbative triple excitations (T), UMP2
, RMP2
, CPP
, MRCIF12
, and RS2F12
. For small molecules, this requires significantly more CPU time, but reduces the disk space requirements when using large basis sets. However, due to efficient prescreening techniques, the scaling of the computational cost with molecular size is lower in integraldirect mode than in conventional mode, and therefore integraldirect calculations for extended molecules may even be less expensive than conventional ones. The breakeven point depends strongly on the size of the molecule, the hardware, and the basis set. Depending on the available disk space, calculations with more than 150–200 basis functions in one symmetry should normally be done in integraldirect mode.
Integraldirect calculations are requested by the DIRECT
or GDIRECT
directives. If one of these cards is given outside the input of specific programs it acts globally, i.e. all subsequent calculations are performed in integraldirect mode. On the other hand, if the DIRECT
card is part of the input of specific programs (e.g. HF
, CCSD
), it affects only this program. The GDIRECT
directive is not recognized by individual programs and always acts globally. Normally, all calculations in one job will be done integraldirect, and then a DIRECT
or GDIRECT
card is required before the first energy calculation. However, further DIRECT
or GDIRECT
directives can be given in order to modify specific options or thresholds for particular programs.
The integraldirect implementation in MOLPRO
involves three different procedures: (i) Fock matrix evaluation (DFOCK
), (ii) integral transformation (DTRAF
), and (iii) external exchange operators (DKEXT
). Specific options and thresholds exist for all three programs, but it is also possible to specify the most important thresholds by general parameters, which are used as defaults for all programs.
Normally, appropriate default values are automatically used by the program, and in most cases no parameters need to be specified on the DIRECT
directive. However, in order to guarantee sufficient accuracy, the default thresholds are quite strict, and in calculations for extended systems larger values might be useful to reduce the CPU time.
The format of the DIRECT
directive is
DIRECT, key1=
value1, key2=
value2…
The following table summarizes the possible keys and their meaning. The default values are given in the subsequent table. In various cases there is a hierarchy of default values. For instance, if THREST_D2EXT
is not given, one of the following is used: [THR_D2EXT
, THREST_DTRAF
, THR_DTRAF
, THREST
, default]. The list in brackets is checked from left to right, and the first one found in the input is used. default is a default value which depends on the energy threshold and the basis set (the threshold is reduced if the overlap matrix contains very small eigenvalues).
 General Options (apply to all programs):
THREST
Integral prescreening threshold. The calculation of an integral shell block is skipped if the product of the largest estimated integral value (based on the CauchySchwarz inequality) and the largest density matrix element contributing to the shell block is smaller than this value. InDTRAF
andDKEXT
effective density matrices are constructed from the MO coefficients and amplitudes, respectively.THRINT
Integral prescreening threshold. This applies to the product of the exact (i.e. computed) integral value and a density matrix. This threshold is only used inDTRAF
andDKEXT
. A shell block of integrals is skipped if the product of the largest integral and the largest element of the effective density matrix contributing to the shell block is smaller than this threshold. If it is set negative, no computed integrals will be neglected.THRPROD
Prescreening threshold for products of integrals and MOcoefficients (DTRAF
) or amplitudes (DKEXT
). Shell blocks of MO coefficients or amplitudes are neglected if the product of the largest integral in the shell block and the largest coefficient is smaller than this value. If this is set negative, no product screening is performed.THRMAX
Initial value of the prescreening thresholdTHREST
forDFOCK
andDKEXT
in iterative methods (SCF
,CI
,CCSD
). If nonzero, it will also be used forDKEXT
inMP3
andMP4(SDQ)
calculations. The threshold will be reduced toTHREST
once a certain accuracy has been reached (seeVARRED
), or latest afterMAXRED
iterations. InCI
andCCSD
calculations, also the initial thresholdsTHRINT_DKEXT
andTHRPROD_DKEXT
are influenced by this value. For a description, seeTHRMAX_DKEXT
. IfTHRMAX
=0, the final thresholds will be used from the beginning in all methods.SCREEN
Enables or disables prescreening.
SCREEN
$\ge 0$: full screening enabled.
SCREEN
$\lt 0$: THRPROD
is unused. No density screening in direct SCF.
SCREEN
$\lt 1$: THRINT
is unused.
SCREEN
$\lt 2$: THREST
is unused.
MAXRED
Maximum number of iterations after which thresholds are reduced to their final values inCI
andCCSD
calculations. IfMAXRED
=0, the final thresholds will be used inCI
andCCSD
from the beginning (same asTHRMAX
=0, butMAXRED
has no effect onDSCF
. In the latter case a fixed value of 10 is used.VARRED
Thresholds are reduced to their final values if the sum of squared amplitude changes is smaller than this value.SWAP
Enables or disables label swapping inSEWARD
. Test purpose only.
 Specific options for direct SCF (
DFOCK
):
THREST_DSCF
Final prescreening threshold in direct SCF. If given, it replaces the value ofTHREST
.THRMAX_DSCF
Initial prescreening threshold in direct SCF. This is used for the first 710 iterations. Once a certain accuracy is reached, the threshold is reduced toTHREST_DSCF
SWAP_DFOCK
Enables or disables label swapping in fock matrix calculation (test purpose only).
 General options for direct integral transformation (
DTRAF
):
PAGE_DTRAF
Selects the transformation method.
PAGE_DTRAF=0
: use minimum memory algorithm, requiring four integral evaluations.
PAGE_DTRAF=1
: use paging algorithm,leading to the minimum CPU time (one integral evaluation for DMP2/LMP2 and two otherwise).
SCREEN_DTRAF
If given, replaces value of ${\tt SCREEN}$ forDTRAF
.MAXSHLQ1_DTRAF
Maximum size of merged shells in the first quarter transformation step (0: not used).MINSHLQ1_DTRAF
Shells are only merged if their size is smaller than this value (0: not used).MAXSHLQ2_DTRAF
Maximum size of merged shells in the second quarter transformation step (0: not used).MINSHLQ2_DTRAF
Shells are only merged if their size is smaller than this value (0: not used).MAXCEN_DTRAF
Maximum number of centres in merged shells (0: no limit).PRINT_DTRAF
Print parameter forDTRAF
.
 General thresholds for all direct integral transformations:
THR_DTRAF
General threshold forDTRAF
. If given, this is taken as default value for all thresholds described below.THREST_DTRAF
AO prescreening threshold forDTRAF
.
Defaults: [THR_DTRAF
, THREST
, default].
THRINT_DTRAF
Integral threshold forDTRAF
.
Defaults: [THR_DTRAF
, THRINT
, default].
THRPROD_DTRAF
Product threshold forDTRAF
.
Defaults: [THR_DTRAF
, THRPROD
, default].
 Thresholds specific to direct integral transformations:
THR_D2EXT
General threshold for generation of 2external integrals. If given, this is used as a default for allD2EXT
thresholds described below.THREST_D2EXT
Prescreening threshold for generation of 2external integrals.
Defaults: [THR_D2EXT
, THREST_DTRAF
, THR_DTRAF
, THREST
, default].
THRINT_D2EXT
Integral threshold for generation of 2external integrals.
Defaults: [THR_D2EXT
, THRINT_DTRAF
, THR_DTRAF
, THRINT
, default].
THRPROD_D2EXT
Product threshold for generation of 2external integrals.
Defaults: [THR_D2EXT
, THRPROD_DTRAF
, THR_DTRAF
, THRPROD
, default].
THR_D3EXT
General threshold for generation of 3external integrals. If given, this is used as a default for allD3EXT
thresholds described below.THREST_D3EXT
Prescreening threshold for generation of 3external integrals.
Defaults: [THR_D3EXT
, THREST_DTRAF
, THR_DTRAF
, THREST
, default].
THRINT_D3EXT
Integral threshold for generation of 3external integrals.
Defaults: [THR_D3EXT
, THRINT_DTRAF
, THR_DTRAF
, THRINT
, default].
THRPROD_D3EXT
Product threshold for generation of 3external integrals.
Defaults: [THR_D3EXT
, THRPROD_DTRAF
, THR_DTRAF
, THRPROD
, default].
THR_D4EXT
General threshold for generation of 4external integrals. If given, this is used as a default for allD4EXT
thresholds described below.THREST_D4EXT
Prescreening threshold for generation of 4external integrals.
Defaults: [THR_D4EXT
, THREST_DTRAF
, THR_DTRAF
, THREST
, default].
THRINT_D4EXT
Integral threshold for generation of 4external integrals.
Defaults: [THR_D4EXT
, THRINT_DTRAF
, THR_DTRAF
, THRINT
, default].
THRPROD_D4EXT
Product threshold for generation of 4external integrals.
Defaults: [THR_D4EXT
, THRPROD_DTRAF
, THR_DTRAF
, THRPROD
, default].
THR_DCCSD
General threshold for generalized transformation needed in each CCSD iteration. If given, this is used as a default forTHREST_DCCSD
,THRINT_DCCSD
, andTHRPROD_DCCSD
described below.THREST_DCCSD
Prescreening threshold for DCCSD transformation.
Defaults: [THR_DCCSD
, THREST_DTRAF
, THR_DTRAF
, THREST
, default].
THRINT_DCCSD
Integral threshold for DCCSD transformation.
Defaults: [THR_DCCSD
, THRINT_DTRAF
, THR_DTRAF
, THRINT
, default].
THRPROD_DCCSD
Product threshold for DCCSD transformation.
Defaults: [THR_DCCSD
, THRPROD_DTRAF
, THR_DTRAF
, THRPROD
, default].
THRMAX_DCCSD
Initial value forTHREST_DCCSD
inCCSD
calculations. The threshold will be reduced toTHREST_DCCSD
once a certain accuracy has been reached (seeVARRED
), or latest afterMAXRED
iterations. The initial thresholdsTHRINT_DCCSD
andTHRPROD_DCCSD
are obtained by multiplying their input (or default) values byTHRMAX_DCCSD
/THREST_DCCSD
, with the restriction that the initial values cannot be smaller than the final ones.
 Specific options for direct MP2 (
DMP2
): DMP2
Selects the transformation method for directMP2
:
DMP2
=$1$: automatic selection, depending on the available memory.
DMP2
=0: use fully direct method for DMP2
(min. two integral evaluations, possibly multipassing, no disk space).
DMP2
=1: use semidirect method for DMP2
(one to four integral evaluations, depending on PAGE_DTRAF
).
DMP2
=2: use DKEXT
to compute exchange operators in DMP2
(one integral evaluation). This is only useful in local DMP2
calculations with many distant pairs.
THR_DMP2
General threshold for generation of 2external integrals in DMP2. If given, this is used as a default for allDMP2
thresholds described below.THREST_DMP2
Prescreening threshold for generation of 2external integrals.
Defaults: [THR_DMP2
, THREST_DTRAF
, THR_DTRAF
, THREST
, default].
THRINT_DMP2
Integral threshold for generation of 2external integrals.
Defaults: [THR_DMP2
, THRINT_DTRAF
, THR_DTRAF
, THRINT
, default].
THRPROD_DMP2
Product threshold for generation of 2external integrals
Defaults: [THR_DMP2
, THRPROD_DTRAF
, THR_DTRAF
, THRPROD
, default].
 Specific options for direct local MP2 (
LMP2
): DTRAF
Selects the transformation method for directLMP2
:
DTRAF
$\geq 0$: generates the 2external integrals (exchange operators) first in AO basis and transforms these thereafter in a second step to the projected, local basis. The disk storage requirements hence scale cubically with molecular size.
DTRAF
$= 1$: generates the 2external integrals (exchange operators) directly in projected basis. The disk storage requirements hence scale linearly with molecular size. This (together with PAGE_DTRAF
= 0) is the recommended algorithm for very large molecules (cf. linear scaling LMP2, chapter PAObased local correlation treatments).
DTRAF
$= 2$: alternative algorithm to generate the exchange operators directly in projected basis. Usually, this algorithm turns out to be computationally more expensive than the one selected with DTRAF
$= 1$. Note, that neither DTRAF
$= 1$ nor DTRAF
$= 2$ work in the context of LMP2 gradients.
THR_LMP2
General threshold for generation of 2external integrals in linear scaling LMP2. If given, this is used as a default for allLMP2
thresholds described below.THREST_LMP2
Prescreening threshold for generation of 2external integrals.
Defaults: [THR_LMP2
, THREST_DTRAF
, THR_DTRAF
, THREST
, default].
THRQ1_LMP2
Threshold used in the first quarter transformation.
Defaults: [THR_LMP2
, THRPROD_DTRAF
, THR_DTRAF
, THRPROD
, default].
THRQ2_LMP2
Threshold used in the second and subsequent quarter transformations.
Defaults: [THR_LMP2
, THRINT_DTRAF
, THR_DTRAF
, THRINT
, default].
THRAO_ATTEN
Special threshold for prescreening of attenuated integrals $(\mu \mu  \nu \nu)$
Default: THREST_LMP2
 Options for integraldirect computation of external exchange operators (
DKEXT
): DKEXT
Selects driver forDKEXT
.
DKEXT=1
: use paging algorithm (minimum memory). This is automatically used if incore algorithm would need more than one integral pass.
DKEXT
=0: use incore algorithm, no integral triples.
DKEXT
=1: use incore algorithm and integral triples.
DKEXT
=2: use incore algorithm and integral triples if at least two integrals of a triple differ.
DKEXT
=3: use incore algorithm and integral triples if all integrals of a triple differ.
SCREEN_DKEXT
if given, replaces value of ${\tt SCREEN}$ forDKEXT
.MAXSIZE_DKEXT
Largest size of merged shells inDKEXT
(0: not used).MINSIZE_DKEXT
Shells are only merged if their size is smaller than this value. (0: not used).MAXCEN_DKEXT
Maximum number of centres in merged shells (0: no limit).SCREEN_DKEXT
Enables of disables screening inDKEXT
.PRINT_DKEXT
Print parameter forDKEXT
.SWAP_DKEXT
Enables of disables label swapping inDKEXT
(test purpose only)MXMBLK_DKEXT
Largest matrix block size inDKEXT
(only used withDKEXT
$\ge 1$).
 Thresholds for integraldirect computation of external exchange operators (
DKEXT
): THR_DKEXT
General threshold forDKEXT
. If given, this is used as a default for allDKEXT
thresholds described below.THREST_DKEXT
Prescreening threshold forDKEXT
.
Defaults: [THR_DKEXT
, THREST
, default].
THRINT_DKEXT
Integral threshold forDKEXT
.
Defaults: [THR_DKEXT
, THRINT
, default].
THRPROD_DKEXT
Product threshold forDKEXT
.
Defaults: [THR_DKEXT
, THRPROD
, default].
THRMAX_DKEXT
Initial value forTHREST_DKEXT
inCI
, andCCSD
calculations. If nonzero. it will also be used forDKEXT
inMP3
andMP4(SDQ)
calculations. The threshold will be reduced toTHREST_DKEXT
once a certain accuracy has been reached (seeVARRED
), or latest afterMAXRED
iterations. The initial thresholdsTHRINT_DKEXT
andTHRPROD_DKEXT
are obtained by multiplying their input (or default) values byTHRMAX_DKEXT
/THREST_DKEXT
, with the restriction that the initial values cannot be smaller than the final ones.
For historical reasons, many options have alias names. The following tables summarize the default values for all options and thresholds and also gives possible alias names.
Default values and alias names for direct options. 


Parameter  Alias  Default value 
SCREEN  $1$  
MAXRED  $7$  
VARRED  1.d7  
SWAP  $1$  
SWAP_DFOCK  SWAP 

DMP2  DTRAF  $1$ 
PAGE_DTRAF  PAGE  $1$ 
SCREEN_DTRAF  SCREEN 

MAXSHLQ1_DTRAF  NSHLQ1  $32$ 
MINSHLQ1_DTRAF  $0$  
MAXSHLQ2_DTRAF  NSHLQ2  $16$ 
MINSHLQ2_DTRAF  0  
MAXCEN_DTRAF  0  
PRINT_DTRAF  $1$  
SWAP_DTRAF  SWAP 

DKEXT  DRVKEXT  $3$ 
SCREEN_DKEXT  SCREEN 

MAXSIZE_DKEXT  $0$  
MINSIZE_DKEXT  $5$  
MAXCEN_DKEXT  $1$  
PRINT_DKEXT  $1$  
SWAP_DKEXT  SWAP 

MXMBLK_DKEXT  depends on hardware (B parameter on molpro command) 
Default thresholds and alias names for direct calculations 


Parameter  Alias  Default value 
THREST  THRAO  $\min(\Delta E \cdot 1.d2,1.d9)^{a,b}$ 
THRINT  THRSO  $\min(\Delta E \cdot 1.d2,1.d9)^{a,b}$ 
THRPROD  THRP  $\min(\Delta E \cdot 1.d3,1.d10)^{a,b}$ 
THRMAX  1.d8$^b$  
THREST_DSCF  THRDSCF  $\le$ 1.d10 (depending on accuracy and basis set) 
THRMAX_DSCF  THRDSCF_MAX  THRMAX 
THR_DTRAF  THRDTRAF  
THREST_DTRAF  THRAO_DTRAF  [THR_DTRAF , THREST ] 
THRINT_DTRAF  THRAO_DTRAF  [THR_DTRAF , THRINT ] 
THRPROD_DTRAF  THRP_DTRAF  [THR_DTRAF , THRPROD ] 
THR_D2EXT  THR2EXT  THR_DTRAF 
THREST_D2EXT  THRAO_D2EXT  [THR_D2EXT , THREST_DTRAF ] 
THRINT_D2EXT  THRSO_D2EXT  [THR_D2EXT , THRINT_DTRAF ] 
THRPROD_D2EXT  THRP_D2EXT  [THR_D2EXT , THRPROD_DTRAF ] 
THR_D3EXT  THR3EXT  THR_DTRAF 
THREST_D3EXT  THRAO_D3EXT  [THR_D3EXT , THREST_DTRAF ] 
THRINT_D3EXT  THRSO_D3EXT  [THR_D3EXT , THRINT_DTRAF ] 
THRPROD_D3EXT  THRP_D3EXT  [THR_D3EXT , THRPROD_DTRAF ] 
THR_D4EXT  THR4EXT  THR_DTRAF 
THREST_D4EXT  THRAO_D4EXT  [THR_D4EXT , THREST_DTRAF ] 
THRINT_D4EXT  THRSO_D4EXT  [THR_D4EXT , THRINT_DTRAF ] 
THRPROD_D4EXT  THRP_D4EXT  [THR_D4EXT , THRPROD_DTRAF ] 
THR_DCCSD  THRCCSD  THR_DTRAF 
THREST_DCCSD  THRAO_DCCSD  [THR_DCCSD , THREST_DTRAF ] 
THRINT_DCCSD  THRSO_DCCSD  [THR_DCCSD , THRINT_DTRAF ] 
THRPROD_DCCSD  THRP_DCCSD  [THR_DCCSD , THRPROD_DTRAF ] 
THRMAX_DCCSD  THRMAX_DTRAF  THRMAX 
THR_DMP2  THRDMP2  THR_DTRAF 
THREST_DMP2  THRAO_DMP2  [THR_DMP2 , THREST_DTRAF , default$^c$] 
THRINT_DMP2  THRSO_DMP2  [THR_DMP2 , THRINT_DTRAF , default$^c$] 
THRPROD_DMP2  THRP_DMP2  [THR_DMP2 , THRPROD_DTRAF , default$^c$] 
THR_LMP2  THRLMP2  THR_DTRAF 
THREST_LMP2  THRAO_LMP2  [THR_LMP2 , THREST_DTRAF , default$^c$] 
THRQ1_LMP2  THRQ1  [THR_LMP2 , THRPROD_DTRAF , default$^c$] 
THRQ2_LMP2  THRQ2  [THR_LMP2 , THRINT_DTRAF , default$^c$] 
THRAO_ATTEN  THRATTEN  THREST_LMP2 
THR_DKEXT  THRKEXT  
THREST_DKEXT  THRAO_DKEXT  [THR_DKEXT , THREST ] 
THRINT_DKEXT  THRSO_DKEXT  [THR_DKEXT , THRINT ] 
THRPROD_DKEXT  THRP_DKEXT  [THR_DKEXT , THRPROD ] 
THRMAX_DKEXT  THRMAX 
a) $\Delta E$ is the requested accuracy in the energy (default 1.d6).
b) The thresholds are reduced if the overlap matrix has small eigenvalues.
c) The default thresholds for DMP2 and LMP2 are $0.1 \cdot {\Delta E}$.
Example for integraldirect calculations
 examples/h2o_direct.inp
$method=[hf,mp2,ccsd,qci,bccd,multi,mrci,acpf,rs3] !some methods basis=vdz !basis geometry={o;h1,o,r;h2,o,r,h1,theta} !geometry gdirect !direct option r=1 ang,theta=104 !bond length and angle do i=1,#method !loop over methods $method(i) !run method(i) e(i)=energy !save results in variables dip(i)=dmz enddo table,method,e,dip !print table of results
This job produces the following table:
METHOD E DIP HF 76.02145798 0.82747348 MP2 76.22620591 0.00000000 CCSD 76.23580191 0.00000000 QCI 76.23596211 0.00000000 BCCD 76.23565813 0.00000000 MULTI 76.07843443 0.76283026 MRCI 76.23369819 0.76875001 ACPF 76.23820180 0.76872802 RS3 76.23549448 0.75869972