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qp2/man/interfaces.1

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2019-01-25 11:39:31 +01:00
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.TH "INTERFACES" "1" "Jun 15, 2019" "2.0" "Quantum Package"
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.SH NAME
interfaces \- | Quantum Package >
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A few interfaces to external codes are available.
.SH * -> QUANTUM PACKAGE
.INDENT 0.0
.TP
.B \fI\%GAMESS\fP / Gaussian
Using the \fI\%resultsFile\fP Python library, the geometry and MOs can be read.
This is useful to make calculations with CAS \- SCF orbitals
.UNINDENT
.SH QUANTUM PACKAGE -> *
.INDENT 0.0
.TP
.B \fI\%Molden\fP
3D plots of Molecular Orbitals
.TP
.B FCIDUMP
Interface with the FCI \- QMC program \fI\%NECI\fP, or the semi\-stochastic
Heat\-Bath CI program \fI\%Dice\fP\&.
.UNINDENT
.sp
\fI\%QMCPack\fP / \fI\%CHAMP\fP /
\fI\%QMC=Chem\fP
Trial wave functions can be used for QMC, with or without pseudo\-potentials.
These interfaces are provided as \fI\%external plugins\fP\&.
.SH AUTHOR
A. Scemama, E. Giner
.SH COPYRIGHT
2019-01-25 14:54:22 +01:00
2019, A. Scemama, E. Giner
2019-01-25 11:39:31 +01:00
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