1.
Molpro quantum chemistry package
Ab-initio Fortran 90 programs for molecular electronic structure calculations, designed and maintained by H.-J. Werner and P. J. Knowles.
2.
40 GEOMETRY OPTIMIZATION (OPTG)
Automatic geometry optimization is invoked using the OPTG command. ... The OPTG command can be used to perform automatic geometry optimizations for all ...
3.
42.2 Printing options (PRINT)
42.2 Printing options (PRINT). PRINT,options. This directive can be used to control the output: The following options can be given: ...
4.
9 Symmetry-packed orbital matrix methods
9 Symmetry-packed orbital matrix methods. ... 9 Symmetry-packed orbital matrix methods. Subsections. 9.1 Subroutine prtorb -- print orbitals ...
5.
Molpro quantum chemistry package
Ab-initio Fortran 90 programs for molecular electronic structure calculations, designed and maintained by H.-J. Werner and P. J. Knowles.
6.
34 DIABATIC ORBITALS
In order to construct diabatic states, it is necessary to determine the mixing of the diabatic states in the adiabatic wavefunctions. ...
7.
49.3 Adding orbitals to the output set (ADD)
49.3 Adding orbitals to the output set (ADD). ADD,orb1.sym1,orb2.sym2,orb3.sym3,ioff,fac,istart,iend. This adds orbitals orb1.sym1 to orb2.sym2 to the ...
8.
4.12 Summary of keywords known to the controlling program
... triple excitations will be computed (e.g., CCSD(T)). HF, KS, MP2 and all local correlation methods can be prepended by DF- to invoke density fitting. ...
9.
Molpro quantum chemistry package
Ab-initio Fortran 90 programs for molecular electronic structure calculations, designed and maintained by H.-J. Werner and P. J. Knowles.
10.
40.2.19 Conical Intersection optimization (CONICAL)
To optimize a conical intersection between two electronic states having the same spin, three vectors must be evaluated at SA-CPMCSCF level: ...
