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quickstart [2025/10/14 08:35] – [Simple input] wernerquickstart [2026/01/27 09:43] (current) – [How to run Molpro] doll
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 where avtz is a short name for the aug-cc-pVTZ basis, and where avtz is a short name for the aug-cc-pVTZ basis, and
-the geometry is provided in an external file holding the x,y,z coordinates in Angstrom. Alternatively, the geometry can be given as z-matrix in curley brackets. +the geometry is provided in an external file holding the x,y,z coordinates in Angstrom. Alternatively, the geometry can be given as z-matrix in curly brackets. 
  
 The prefix DF- turns on density fitting approximations for the integrals, which is strongly recommended for efficiency, in particular for larger molecules. The prefix DF- turns on density fitting approximations for the integrals, which is strongly recommended for efficiency, in particular for larger molecules.
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 works as well. The key "method=" is optional. Entries on the "run" command must be separated by blank or semicolon (;) (but semicolon cannot follow ''run''). Some commands or directives can have options, which are separated by commas. Blanks before and after commas, semicolons, or equal signs ($=$) are ignored. Input can be given in upper or lower or mixed case. works as well. The key "method=" is optional. Entries on the "run" command must be separated by blank or semicolon (;) (but semicolon cannot follow ''run''). Some commands or directives can have options, which are separated by commas. Blanks before and after commas, semicolons, or equal signs ($=$) are ignored. Input can be given in upper or lower or mixed case.
  
-The run command line can optionally be split to two or multiple lines between the entries that are separated by blank or semicolon. In this case the whole block must be embraced by curley brackets, e.g.+The run command line can optionally be split to two or multiple lines between the entries that are separated by blank or semicolon. In this case the whole block must be embraced by curly brackets, e.g.
  
 ''{run CCSD(T)\\ ''{run CCSD(T)\\
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 This computes the ground state and 4 excited states for each of the four IRREPS of C2v. This computes the ground state and 4 excited states for each of the four IRREPS of C2v.
  
-8.) MRCI calculation using state-averaged CASSCF reference:+8.)CASSCF calculation using state-averaging over three state symmetries: 
 + 
 +''run casscf wfsym=[2,3,1] spin=1 geometry={O;H,O,1.83}'' 
 + 
 +This carries out a state-averaged CASSCF calculation for symmetries 2,3,1 ($^2\Pi_x$,$^2\Pi_y$, and $^2\Sigma^+$). 
 + 
 +9. )MRCI calculation using state-averaged CASSCF reference functions:
  
 ''run mrci wfsym=[2,3,1] spin=1 geometry={O;H,O,1.83}'' ''run mrci wfsym=[2,3,1] spin=1 geometry={O;H,O,1.83}''
  
-In this case first a state-averaged CASSCF calculation for symmetries 2,3,1 ($^2\Pi_x$,$^2\Pi_y$,  and $^2\Sigma^+$) is carried out. Subsequently an MRCI calculation is done for each state symmetry.+In this case first a state-averaged CASSCF calculation for symmetries 2,3,1 ($^2\Pi_x$,$^2\Pi_y$,  and $^2\Sigma^+$) is carried out. Subsequently an MRCI calculation is done for each state symmetry separately. 
  
-9.) Several run command lines can follow each other. For example, compute the lowest ionisation potential of H2O using MRCI:+10.) Several run command lines can follow each other. For example, compute the lowest ionisation potential of H2O using MRCI:
  
 <code> <code>
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 </code> </code>
  
-10.) It is also possible to combine the run command with other standard molpro input, for example:+11.) It is also possible to combine the run command with other standard molpro input, for example:
  
 <code> <code>
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 ''%%molpro -o water.output h2o.inp%%'' & ''%%molpro -o water.output h2o.inp%%'' &
  
-As well as producing the ''.out'' file, a structured XML file is created with suffix ''.xml''. This file can be useful for automated post-processing of results, for example graphical rendering by the [[https://www.molpro.net/molproView|MolproView]] program.+As well as producing the ''.out'' file, a structured XML file is created with suffix ''.xml''. This file can be useful for automated post-processing of results, for example graphical rendering by [[gmolpro_graphical_user_interface|gmolpro]].
  
 There are many other options for the ''molpro'' command, most of which, however, do not often need to be specified. You can find a full description in the Molpro reference manual. Some of the more important ones are There are many other options for the ''molpro'' command, most of which, however, do not often need to be specified. You can find a full description in the Molpro reference manual. Some of the more important ones are
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 ==== Method and wavefunction specification ==== ==== Method and wavefunction specification ====
  
-After defining the geometry and basis set (in any order) one has to specify the methods to be used. This is simply done by keywords, which are normally the same as the usual abbreviations for the methods (''HF'' for Hartree-Fock, ''MP2'' for second-order Møller-Plesset perturbation theory, or ''%%CCSD(T)%%'' for coupled-cluster with singles and doubles and perturbative triples. In most cases, the first step is a Hartree-Fock calculation, in which the molecular orbitals to be used in subsequent electron correlation treatments are optimized. An arbitary number of different methods can be executed after each other, just by giving the corresponding keywords. For example+After defining the geometry and basis set (in any order) one has to specify the methods to be used. This is simply done by keywords, which are normally the same as the usual abbreviations for the methods (''HF'' for Hartree-Fock, ''MP2'' for second-order Møller-Plesset perturbation theory, or ''%%CCSD(T)%%'' for coupled-cluster with singles and doubles and perturbative triples. In most cases, the first step is a Hartree-Fock calculation, in which the molecular orbitals to be used in subsequent electron correlation treatments are optimized. An arbitrary number of different methods can be executed after each other, just by giving the corresponding keywords. For example
  
 <code> <code>
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 ccsd(t)   !CCSD(T) calculation using the HF orbitals ccsd(t)   !CCSD(T) calculation using the HF orbitals
 </code> </code>
-Note, howeverm that MP2 is part of MP4 and CCSD, and therefore the mp2 calculation in the above input is redundant.+Note, however that MP2 is part of MP4 and CCSD, and therefore the mp2 calculation in the above input is redundant.
  
 ==== Variables ==== ==== Variables ====
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 ''%%wf,charge=1,symmetry=3,spin=1%%'' ''%%wf,charge=1,symmetry=3,spin=1%%''
  
-where now the total charge of the molecule instead of the number of electrons is given. In this case the number of electrons is computed automatcially from the nuclear and total charges.+where now the total charge of the molecule instead of the number of electrons is given. In this case the number of electrons is computed automatically from the nuclear and total charges.
  
 In summary, the input for H$_2$CO$^+$ is In summary, the input for H$_2$CO$^+$ is
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 ''mrcic'' ''mrcic''
  
-directive. ''mrcic'' is a new program that is much more efficient than ''mrci'' for cases with many inactive (closed-shell) orbitals in the reference function. Currently, it is still restricted to single-state calculations. Note that ''mrci'' and ''mrcic'' give sligfhtly different results if inactive orbitals are present, since ''mrcic'' uses a more strongly contracted wave function ansatz [see K. R. Shamasundar, G. Knizia, and H.-J. Werner, [[https://dx.doi.org/10.1063/1.3609809|J. Chem. Phys.]] **135**, 054101 (2011)]. See also below for ''rs2c'', which uses the same ansatz.+directive. ''mrcic'' is a new program that is much more efficient than ''mrci'' for cases with many inactive (closed-shell) orbitals in the reference function. Currently, it is still restricted to single-state calculations. Note that ''mrci'' and ''mrcic'' give slightly different results if inactive orbitals are present, since ''mrcic'' uses a more strongly contracted wave function ansatz [see K. R. Shamasundar, G. Knizia, and H.-J. Werner, [[https://dx.doi.org/10.1063/1.3609809|J. Chem. Phys.]] **135**, 054101 (2011)]. See also below for ''rs2c'', which uses the same ansatz.
  
 By default, the same occupied and closed-shell spaces as in the preceding MCSCF (CASSCF) calculation are used, and the inner-shell //core// orbitals are not correlated (i.e., the $1s$ orbitals of carbon or oxygen, or the $1s$, $2s$, and $2p$ orbitals in chlorine). The number of uncorrelated core orbitals can be modified using the ''core'' directive (see section [[quickstart#Closed-shell correlation methods|Closed-shell correlation methods]]). It is not necessary that the reference wavefunction is exactly the same as in the MCSCF, and the ''occ'', ''closed'', ''restrict'', and ''select'' directives can be used exactly in the same way as explained for MCSCF and CASSCF. By default, the same occupied and closed-shell spaces as in the preceding MCSCF (CASSCF) calculation are used, and the inner-shell //core// orbitals are not correlated (i.e., the $1s$ orbitals of carbon or oxygen, or the $1s$, $2s$, and $2p$ orbitals in chlorine). The number of uncorrelated core orbitals can be modified using the ''core'' directive (see section [[quickstart#Closed-shell correlation methods|Closed-shell correlation methods]]). It is not necessary that the reference wavefunction is exactly the same as in the MCSCF, and the ''occ'', ''closed'', ''restrict'', and ''select'' directives can be used exactly in the same way as explained for MCSCF and CASSCF.
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   * **''xms=2'':** XMS-CASPT2 method; level shift is only applied to the diagonal of H0.   * **''xms=2'':** XMS-CASPT2 method; level shift is only applied to the diagonal of H0.
   * **//nstates//:** Number of states included in the calculation   * **//nstates//:** Number of states included in the calculation
-  * **//iroot//:** Root number to be optimized in subseqent gradient calculation (only required if gradient calculations follows)+  * **//iroot//:** Root number to be optimized in subsequent gradient calculation (only required if gradient calculations follows)
  
 Example: Example:
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 ! Douglas-Kroll-Hess Hamiltonian ! Douglas-Kroll-Hess Hamiltonian
  
-dkho=2         !activate 2nd-order Douglas-Kroll-Hess tretament+dkho=2         !activate 2nd-order Douglas-Kroll-Hess treatment
 geometry={cu}  !geometry geometry={cu}  !geometry
 basis=vtz-dk   !special DK basis set (mandatory!) basis=vtz-dk   !special DK basis set (mandatory!)
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 ''dkho=101'' ''dkho=101''
  
-In this case the DK contracted basis sets can also be used, but special X2C contracted basis sets are prefered, e.g., vtz-x2c. These will be available soon.+In this case the DK contracted basis sets can also be used, but special X2C contracted basis sets are preferred, e.g., vtz-x2c. These will be available soon.
  
 ==== Relativistic pseudopotentials ==== ==== Relativistic pseudopotentials ====
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                                !and VQZ/MP2FIT basis for 4-external integrals                                !and VQZ/MP2FIT basis for 4-external integrals
 </code> </code>
-If accurate absolute values of the correlation energies are needed, the cardinal number of ''df_basis_ccsd'' should be one higher than that of the orbital basis. For energy differences this has a neglible effect, and therefore the default is ''df_basis_ccsd''=''df_basis''.+If accurate absolute values of the correlation energies are needed, the cardinal number of ''df_basis_ccsd'' should be one higher than that of the orbital basis. For energy differences this has a negligible effect, and therefore the default is ''df_basis_ccsd''=''df_basis''.
  
 Special basis set definitions may also be needed in explicitly correlated calculations, see section [[quickstart#explicitly correlated methods|explicitly correlated methods]]. Special basis set definitions may also be needed in explicitly correlated calculations, see section [[quickstart#explicitly correlated methods|explicitly correlated methods]].
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 The purpose of local correlation methods is to reduce the scaling of the computational effort as function of the molecular size and to make it possible to perform accurate calculations for larger molecules. In Molpro, local correlation methods are based on the Ansatz by Pulay ([[https://dx.doi.org/10.1016/0009-2614(83)80703-9|Chem. Phys. Lett.]] **100**, 151 (1983)). The occupied valence orbitals are localized by one of the standard localization methods (by default Pipek-Mezey localization is used) and the virtual orbital space is represented by projected atomic orbitals (PAOs). Using Molpro 2012, also orbital specific virtuals (OSVs) can be used as an alternative (see JCP, DOI http:%%//%%dx.doi.org/10.1063/1.3696963) in DF-LMP2, DF-LCCSD, and DF-LCCSD(T) calculations. The orbital pairs are classified according to distance criteria. By default only //strong pairs//, in which the two orbitals are close together and which account for most of the correlation energy are treated at the highest computational level (e.g., local coupled cluster, LCCSD), while weak pairs are treated at the local MP2 (LMP2) level. Very distant pairs can be neglected. For each of the correlated pairs, a different subspace (//domain//) of virtual orbitals is automatically chosen, and the excitations are restricted into these domains. The basic features of the LCCSD method are described in [[https://dx.doi.org/10.1063/1.471289|J. Chem. Phys.]] **104**, 6286 (1996). A detailed description of the current DF-LCCSD(T) implementation can be found in [[https://dx.doi.org/10.1063/1.3641642|J. Chem. Phys.]] **135**, 144116 (2011). The purpose of local correlation methods is to reduce the scaling of the computational effort as function of the molecular size and to make it possible to perform accurate calculations for larger molecules. In Molpro, local correlation methods are based on the Ansatz by Pulay ([[https://dx.doi.org/10.1016/0009-2614(83)80703-9|Chem. Phys. Lett.]] **100**, 151 (1983)). The occupied valence orbitals are localized by one of the standard localization methods (by default Pipek-Mezey localization is used) and the virtual orbital space is represented by projected atomic orbitals (PAOs). Using Molpro 2012, also orbital specific virtuals (OSVs) can be used as an alternative (see JCP, DOI http:%%//%%dx.doi.org/10.1063/1.3696963) in DF-LMP2, DF-LCCSD, and DF-LCCSD(T) calculations. The orbital pairs are classified according to distance criteria. By default only //strong pairs//, in which the two orbitals are close together and which account for most of the correlation energy are treated at the highest computational level (e.g., local coupled cluster, LCCSD), while weak pairs are treated at the local MP2 (LMP2) level. Very distant pairs can be neglected. For each of the correlated pairs, a different subspace (//domain//) of virtual orbitals is automatically chosen, and the excitations are restricted into these domains. The basic features of the LCCSD method are described in [[https://dx.doi.org/10.1063/1.471289|J. Chem. Phys.]] **104**, 6286 (1996). A detailed description of the current DF-LCCSD(T) implementation can be found in [[https://dx.doi.org/10.1063/1.3641642|J. Chem. Phys.]] **135**, 144116 (2011).
  
-A very important recent improvement of the local correlation methods is the inclusion of explicitly correlated terms. These not only istrongly reduce the basis set errors, but also errors due to the domain approximations. See [[https://dx.doi.org/10.1063/1.3647565|J. Chem. Phys.]] **135**, 144117 (2011) for this method and extensive benchmark results. It is strongly recommended to use these explicitly correlated methods.+A very important recent improvement of the local correlation methods is the inclusion of explicitly correlated terms. These not only strongly reduce the basis set errors, but also errors due to the domain approximations. See [[https://dx.doi.org/10.1063/1.3647565|J. Chem. Phys.]] **135**, 144117 (2011) for this method and extensive benchmark results. It is strongly recommended to use these explicitly correlated methods.
  
 The local correlation program of Molpro can currently perform closed-shell LMP2, LMP3, LMP4(SDTQ), LCISD, LQCISD(T), and LCCSD(T) calculations. For large molecules, all methods scale linearly with molecular size, provided very distant pairs are neglected, and the integral-direct algorithms are used. The local correlation program of Molpro can currently perform closed-shell LMP2, LMP3, LMP4(SDTQ), LCISD, LQCISD(T), and LCCSD(T) calculations. For large molecules, all methods scale linearly with molecular size, provided very distant pairs are neglected, and the integral-direct algorithms are used.
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 The choice of domains usually has only a weak effect on near-equilibrium properties like equilibrium geometries and harmonic vibrational frequencies. More critical are energy differences like reaction energies or barrier heights. In cases where the electronic structure strongly changes, e.g., when the number of double bonds changes, it is recommended to compare DF-LMP2 and DF-MP2 results before performing expensive LCCSD(T) calculations. The choice of domains usually has only a weak effect on near-equilibrium properties like equilibrium geometries and harmonic vibrational frequencies. More critical are energy differences like reaction energies or barrier heights. In cases where the electronic structure strongly changes, e.g., when the number of double bonds changes, it is recommended to compare DF-LMP2 and DF-MP2 results before performing expensive LCCSD(T) calculations.
  
-The effect of domain approximations is strongly reduced in explicitly correlated calculations [e.g., DF-LCCSD(T)-F12] and the use of these methods (see below) is therefore strongy recommended (but the F12 option is not available for OSV methods).+The effect of domain approximations is strongly reduced in explicitly correlated calculations [e.g., DF-LCCSD(T)-F12] and the use of these methods (see below) is therefore strongly recommended (but the F12 option is not available for OSV methods).
  
 ===== Explicitly correlated methods ===== ===== Explicitly correlated methods =====
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 where //command// can be one of the following: where //command// can be one of the following:
  
-  * **MP2-F12** Closed-shell canonical MP2-F12. The F12-corrections is computed using density fitting, and then added to the MP2 correlation energy obtained without density fitting. By default, ansatz 3C(FIX) is used. Other ansaätze, as fully described in [[https://dx.doi.org/10.1063/1.2712434|J. Chem. Phys.]] **126**, 164102 (2007) can also be used (cf. section [[quickstart#wave function Ansätze|wave function Ansätze]]).+  * **MP2-F12** Closed-shell canonical MP2-F12. The F12-corrections is computed using density fitting, and then added to the MP2 correlation energy obtained without density fitting. By default, ansatz 3C(FIX) is used. Other ansätze, as fully described in [[https://dx.doi.org/10.1063/1.2712434|J. Chem. Phys.]] **126**, 164102 (2007) can also be used (cf. section [[quickstart#wave function Ansätze|wave function Ansätze]]).
   * **DF-MP2-F12** As MP2-F12, but the DF-MP2 correlation energy is used. This is less expensive than MP2-F12 since the standard two-electron integrals and the non-density fitted MP2 energy need not to be computed.   * **DF-MP2-F12** As MP2-F12, but the DF-MP2 correlation energy is used. This is less expensive than MP2-F12 since the standard two-electron integrals and the non-density fitted MP2 energy need not to be computed.
   * **DF-RMP2-F12** Spin-restricted open-shell DF-RMP2-F12 as described in [[https://dx.doi.org/10.1063/1.2889388|J. Chem. Phys.]] **128**, 154103 (2008) By default, ansatz 3C(FIX) is used, but ansatz 3C(D) can also be used (cf. sections [[quickstart#wave function Ansätze|wave function Ansätze]]).   * **DF-RMP2-F12** Spin-restricted open-shell DF-RMP2-F12 as described in [[https://dx.doi.org/10.1063/1.2889388|J. Chem. Phys.]] **128**, 154103 (2008) By default, ansatz 3C(FIX) is used, but ansatz 3C(D) can also be used (cf. sections [[quickstart#wave function Ansätze|wave function Ansätze]]).
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   * **''DF_BASIS=basis''** Select the basis for density fitting (see section [[quickstart#density fitting approximations|density fitting approximations]] for details). //basis// can either refer to a set name defined in the basis block, or to a default MP2 fitting basis (e.g., ''DF_BASIS=VTZ'' generates the ''%%VTZ/MP2FIT%%'' basis). By default, the MP2FIT basis that corresponds to the orbital basis is used.   * **''DF_BASIS=basis''** Select the basis for density fitting (see section [[quickstart#density fitting approximations|density fitting approximations]] for details). //basis// can either refer to a set name defined in the basis block, or to a default MP2 fitting basis (e.g., ''DF_BASIS=VTZ'' generates the ''%%VTZ/MP2FIT%%'' basis). By default, the MP2FIT basis that corresponds to the orbital basis is used.
   * **''RI_BASIS=basis''** Select the basis for the resolution of the identity (RI). By default the JKFIT basis that corresponds to the chosen orbital basis is used. In conjunction with the VnZ-F12 basis sets, it is recommended to use the VnZ-F12/OPTRI sets of Yousaf and Peterson, J. Chem. Phys. **129**, 18410 (2008).   * **''RI_BASIS=basis''** Select the basis for the resolution of the identity (RI). By default the JKFIT basis that corresponds to the chosen orbital basis is used. In conjunction with the VnZ-F12 basis sets, it is recommended to use the VnZ-F12/OPTRI sets of Yousaf and Peterson, J. Chem. Phys. **129**, 18410 (2008).
-  * **''ANSATZ=ansatz''** Select the explicitly correlated ansatz //ansatz// methods. See section [[quickstart#wave function Ansätze|wave function Ansätze]] for the defaults and the Molpro manual for further details and possibilities. Normally the defaults hould be used [3C(FIX) for canonical methods and 3*A(LOC) for local methods].+  * **''ANSATZ=ansatz''** Select the explicitly correlated ansatz //ansatz// methods. See section [[quickstart#wave function Ansätze|wave function Ansätze]] for the defaults and the Molpro manual for further details and possibilities. Normally the defaults should be used [3C(FIX) for canonical methods and 3*A(LOC) for local methods].
   * **''GEM_BETA''=//value//** Exponent for Slater-type frozen geminal (default 1.0 $a_0^{-1}$).   * **''GEM_BETA''=//value//** Exponent for Slater-type frozen geminal (default 1.0 $a_0^{-1}$).
   * **''CABS_SINGLES''=0** Disable CABS singles correction. The default is ''CABS_SINGLES=1''.   * **''CABS_SINGLES''=0** Disable CABS singles correction. The default is ''CABS_SINGLES=1''.
  
-In the following, we briefly summarize the meaning of these options and of the approximations that can be used. For more details and further references to related work of other authors see H.-J. Werner, T. B. Adler, and F. R. Manby, //General orbital invarient MP2-F12 theory//, [[https://dx.doi.org/10.1063/1.2712434|J. Chem. Phys.]] **126**, 164102 (2007) and G. Knizia and T. B. Adler and H.-J. Werner, //Simplified CCSD(T)-F12 methods: Theory and benchmarks//, JCP **130**, 054104 (2009).+In the following, we briefly summarize the meaning of these options and of the approximations that can be used. For more details and further references to related work of other authors see H.-J. Werner, T. B. Adler, and F. R. Manby, //General orbital invariant MP2-F12 theory//, [[https://dx.doi.org/10.1063/1.2712434|J. Chem. Phys.]] **126**, 164102 (2007) and G. Knizia and T. B. Adler and H.-J. Werner, //Simplified CCSD(T)-F12 methods: Theory and benchmarks//, JCP **130**, 054104 (2009).
  
 ==== Reference functions ==== ==== Reference functions ====
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 where basislist is a list of at least two basis sets separated by colons, e.g. AVTZ:AVQZ:AV5Z. Some extrapolation types need three or more basis sets, others only two. The default is to use $n^{-3}$ extrapolation of the correlation energies, and in this case two subsequent basis sets and the corresponding energies are needed. The default is not to extrapolate the reference (HF) energies; the value obtained with the largest basis set is taken as reference energy for the CBS estimate. However, extrapolation of the reference is also possible by specifying the ''METHOD_R'' option. where basislist is a list of at least two basis sets separated by colons, e.g. AVTZ:AVQZ:AV5Z. Some extrapolation types need three or more basis sets, others only two. The default is to use $n^{-3}$ extrapolation of the correlation energies, and in this case two subsequent basis sets and the corresponding energies are needed. The default is not to extrapolate the reference (HF) energies; the value obtained with the largest basis set is taken as reference energy for the CBS estimate. However, extrapolation of the reference is also possible by specifying the ''METHOD_R'' option.
  
-The simplest way to perform extraplations for standard methods like MP2 or CCSD(T) is to use, e.g.+The simplest way to perform extrapolations for standard methods like MP2 or CCSD(T) is to use, e.g.
  
 <code> <code>
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 The file h2o.molden can be used directly as input to //MOLDEN//. The file h2o.molden can be used directly as input to //MOLDEN//.
  
-==== molproView ==== 
- 
-//molproView// is a simple formatter for Molpro output files. It works by interpreting the XML markup in the output, and then translating it into an HTML formatted page. Molecular models are displayed using the Jmol toolkit. 
- 
-molproView can be tried using either your own output files, or simple given examples, at https://www.molpro.net/molproView or it can be installed on your own machine. 
- 
-=== Modes of use === 
- 
-  * **Via a web browser:** The URL should point to the place where the //molproView// has been installed. The resulting page prompts for the URL of the Molpro output file. 
-  * **Via a shell script:** If installed on your workstation, ''molproView'' //file// ''|'' //URL// //URL// should point to a Molpro output file produced with the ''-X'' or ''%%–xml-output%%'' option of molpro (usually having suffix ''.xml''). If molproView has been installed in such a way that the configured web server has access to local files, a relative or absolute path pointing to the output file can be used instead of //URL//. 
-  * **Direct production of html:** Any Molpro output file with suffix ''.xml'' can be converted to html by copying it to the molproView source directory and typing ''make''. If it is viewed in place, the Jmol models will work, but if it is copied elsewhere is is likely that they will not. Features that require the Jmol applet to read auxiliary files (ie surface plotting) will not work, unless the html file is itself served through an http server. 
- 
-=== Features === 
- 
-The following, when found in the Molpro output, are recognized and marked up. 
- 
-  * All results (energies, properties). 
-  * The input data for the job. 
-  * Geometries, displayed using a configurable 3-dimensional model. 
-  * 3-dimensional isosurface plots of molecular orbitals and electron densities, where these have ben calculated by Molpro’s CUBE facility. 
-  * Intermediate points in geometry optimizations, either individually or as a complete trajectory. Graphical convergence of energy in geometry optimization. 
-  * Generation of restart input files using the geometry at any chosen point in a geometry optimization within the job. 
-  * Normal modes and frequencies, including graphical display of normal coordinates. 
-  * Tables, including optional presentation as 2-dimensional plots using Google Chart.