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.if '\\$1'UNBG' .ds Tx "Using the Network
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.if '\\$1'GDBG' .ds Tx "Games, Demos & Other Pursuits
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.if '\\$1'WDDS' .ds Tx "Writing Device Drivers for the SBus
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. if '\\$1'FILE12' .ds pO file12.dat
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. if '\\$1'TOTAL15' .ds pO total15.dat
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. if '\\$1'TOTAL20' .ds pO total20.dat
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. if '\\$1'FILE15' .ds pO file15.dat
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. if '\\$1'FILE16' .ds pO file16.dat
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. if '\\$1'FILE17' .ds pO file17.dat
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. if '\\$1'FILE18' .ds pO file18.dat
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. if '\\$1'FILE19' .ds pO file19.dat
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. if '\\$1'FILE21' .ds pO file21.dat
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. if '\\$1'FILE23' .ds pO file23.dat
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. if '\\$1'FILE25' .ds pO file25.dat
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. if '\\$1'FILE91A' .ds pO file91a.dat
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. if '\\$1'FILE92A' .ds pO file92a.dat
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. if '\\$1'CHECK' .ds pO tape3.dat
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. if '\\$1'OUTPUT' .ds pO output.dat\" Unix only
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. if '\\$1'FILE6' .ds pO \" CMS only
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. if '\\$1'BMAT' .ds pO input.dat
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. if '\\$1'INTCO' .ds pO intco.dat
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. if '\\$1'GEOM' .ds pO geom.dat
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. if '\\$1'FCONST' .ds pO fconst.dat
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. if !'\\*(pO'' \\$3\\*(pO\\$2
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.. \" End of .pN macro definition
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.TH cints 1 " 04 Jan, 2000" "\*(]W" "\*(]D"
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. \" Notice of Document Modification
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. \" man page updated by Edward Valeev, 4 Jan 00
555
\- One- and Two-Electron (Derivative) Integrals Program
561
computes (derivative) integrals of some one- and two-electron operators which appear in
562
quantum chemical theories
563
over symmetry-adapted cartesian and spherical harmonics Gaussian functions.
567
Man-page is no longer supported. HTML-based documentation is
570
.pN INPUT " Input file"
571
.pN FILE30 " Checkpoint file"
577
.eL "TEMPORARY FILES USED"
581
.pN FILE33 " Electron repulsion integrals"
582
.pN FILE35 " All one-electron integrals"
586
Input for this program is read from the file
588
Most of the keywords are not neccessary for routine
589
task. The following keywords are valid:
591
.IP "\fBPRINT =\fP \fIinteger\fP"
592
Determines amount of information to be printed. Defaults to 0.
594
.IP "\fBCUTOFF =\fP \fIintegral\fP"
595
The negative of the exponent of the cutoff imposed on two-electron integrals.
596
Default is 15 which results in two-electron integrals of greater than 1e-15
597
magnitude to be stored in FILE33.
599
.IP "\fBS_FILE =\fP \fIinteger\fP"
600
The file number to store overlap integrals. Defaults to 35.
602
.IP "\fBT_FILE =\fP \fIinteger\fP"
603
The file number to store kinetic energy integrals. Defaults to 35.
605
.IP "\fBV_FILE =\fP \fIinteger\fP"
606
The file number to store nuclear attraction integrals. Defaults to 35.
608
.IP "\fBERI_FILE =\fP \fIinteger\fP"
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The file number to store electron repulsion integrals. Defaults to 33.
added
removed
src/bin/cints/cints.1
